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A versatile procedure for the identification, description and quantification of structural similarity in molecular crystals
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Fast clustering of equivalent structures in crystal structure prediction
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Darstellung, Eigenschaften und Molekülstrukturen von chiralen Dimethylaluminium-aminoalkoxiden
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A generalized expression for the similarity of spectra: application to powder diffraction pattern classification
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Supramolecular Synthons in Crystal Engineering—A New Organic Synthesis
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Continuous similarity measure between nonoverlapping X‐ray powder diagrams of different crystal modifications
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The Supramolecular Synthon Approach to Crystal Structure Prediction
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Polymorphism in 2-4-6 Trinitrotoluene
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Polymorphic Forms of Organic Crystals at Room Conditions: Thermodynamic and Structural Implications
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Dipole-Induced Polymorphs of trans-2-Hydroxycycloheptanecarboxylic Acid with Virtually the Same Unit Cell
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Single-crystal structure validation with the program PLATON
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COMPACK : a program for identifying crystal structure similarity using distances
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Topology of molecular packings in organic crystals
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Novel, predicted patterns of supramolecular self-assembly, afforded by tetrameric R_4^4(12) rings of C 2 symmetry in the crystal structures of 2-hydroxy-1-cyclopentanecarboxylic acid, 2-hydroxy-1-cyclohexanecarboxylic acid and 2-hydroxy-1-cycloheptanecarboxylic acid
inferredcites →https://doi.org/10.1107/s0108768102003890openalex-snapshot
The Cambridge Structural Database: a quarter of a million crystal structures and rising
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Simple model designed to generate new crystal structures derived from a mother phase; application to molecular compounds
inferredcites →https://doi.org/10.1107/s0108768104015113openalex-snapshot
Isostructurality in one and two dimensions: isostructurality of polymorphs
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Method for the computational comparison of crystal structures
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`Main-part' isostructuralism of several cardenolides and bufadienolides. Structures of three cardenolides: (21S)-methyldigitoxigenin, uzarigenin and sarmentogenin methanol solvate
inferredcites →https://doi.org/10.1107/s010876819300610xopenalex-snapshot
Classification of the isostructurality of organic molecules in the crystalline state
inferredcites →https://doi.org/10.1107/s0108768193013552openalex-snapshot
Method of crystal-structure similarity searching
inferredcites →https://doi.org/10.1107/s0108768199009325openalex-snapshot
Volumetric measure of isostructurality
inferredcites →https://doi.org/10.1107/s0108768199016675openalex-snapshot
Molecular coordination numbers in crystal structures of organic compounds
inferredcites →https://doi.org/10.1351/pac199163020177openalex-snapshot
Phase transitions in molecular crystals from a chemical viewpoint
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Neutral and Zwitterionic Polymorphs of 2-(p-Tolylamino)nicotinic Acid
inferred← citeshttps://doi.org/10.1021/cg201203uopenalex-snapshot
Racemic Naproxen: A Multidisciplinary Structural and Thermodynamic Comparison with the Enantiopure Form
inferred← citeshttps://doi.org/10.1021/cg300943bopenalex-snapshot
Distinct Disordered Forms of Promethazine Hydrochloride: A Case of Intergrowth of Polymorphic Domains?
inferred← citeshttps://doi.org/10.1021/cg300961mopenalex-snapshot
Polymorphism and Hydrated States in 5-Nitrouracil Crystallized from Aqueous Solution
inferred← citeshttps://doi.org/10.1021/cg3010097openalex-snapshot
Isomorphous Crystals by Chloro–Methyl Exchange in Polymorphic Fuchsones
inferred← citeshttps://doi.org/10.1021/cg301222mopenalex-snapshot
Crystal Structure Prediction of a Flexible Molecule of Pharmaceutical Interest with Unusual Polymorphic Behavior
inferred← citeshttps://doi.org/10.1021/cg301506xopenalex-snapshot
Complex Polymorphic System of Gallic Acid—Five Monohydrates, Three Anhydrates, and over 20 Solvates
inferred← citeshttps://doi.org/10.1021/cg301639ropenalex-snapshot
Four Polymorphs of Methyl Paraben: Structural Relationships and Relative Energy Differences
inferred← citeshttps://doi.org/10.1021/cg301826sopenalex-snapshot
Exploring the Experimental and Computed Crystal Energy Landscape of Olanzapine
inferred← citeshttps://doi.org/10.1021/cg400167wopenalex-snapshot
Pharmaceutical Co-Crystals of Pyrazinecarboxamide (PZA) with Various Carboxylic Acids: Crystallography, Hirshfeld Surfaces, and Dissolution Study
inferred← citeshttps://doi.org/10.1021/cg4003324openalex-snapshot
“In-Silico Seeding”: Isostructurality and Pseudoisostructurality in a Family of Aspirin Derivatives
inferred← citeshttps://doi.org/10.1021/cg4009015openalex-snapshot
Absorbing a Little Water: The Structural, Thermodynamic, and Kinetic Relationship between Pyrogallol and Its Tetarto-Hydrate
inferred← citeshttps://doi.org/10.1021/cg401655hopenalex-snapshot
The Same but Different: Isostructural Polymorphs and the Case of 3-Chloromandelic Acid
inferred← citeshttps://doi.org/10.1021/cg501182topenalex-snapshot
Cocrystals of the Tuberculosis Drug Isoniazid: Polymorphism, Isostructurality, and Stability
inferred← citeshttps://doi.org/10.1021/cg8000224openalex-snapshot
Colored Polymorphs: Thermochemical and Structural Features of N-Picryl-p-toluidine Polymorphs and Solvates
inferred← citeshttps://doi.org/10.1021/cg800035wopenalex-snapshot
Applying Hot-Stage Microscopy to Co-Crystal Screening: A Study of Nicotinamide with Seven Active Pharmaceutical Ingredients
inferred← citeshttps://doi.org/10.1021/cg8008909openalex-snapshot
Stability of Solvates and Packing Systematics of Nine Crystal Forms of the Antipsychotic Drug Aripiprazole
inferred← citeshttps://doi.org/10.1021/cg801416aopenalex-snapshot
Crystallization of Metastable Polymorphs of Phenobarbital by Isomorphic Seeding
inferred← citeshttps://doi.org/10.1021/cg901045topenalex-snapshot
The Elusive High Temperature Solid-State Structure of d , l -Norleucine
inferred← citeshttps://doi.org/10.1021/cg901062nopenalex-snapshot
Structural Features, Phase Relationships and Transformation Behavior of the Polymorphs I−VI of Phenobarbital
inferred← citeshttps://doi.org/10.1021/cr500564zopenalex-snapshot
Packing Problems: High Z ′ Crystal Structures and Their Relationship to Cocrystals, Inclusion Compounds, and Polymorphism
inferred← citeshttps://doi.org/10.1021/ja404192gopenalex-snapshot
Biomimetic Crystalline Actuators: Structure–Kinematic Aspects of the Self-Actuation and Motility of Thermosalient Crystals
inferred← citeshttps://doi.org/10.1021/ja5111927openalex-snapshot
Perpetually Self-Propelling Chiral Single Crystals
inferred← citeshttps://doi.org/10.1021/jacs.5b05938openalex-snapshot
Are the Crystal Structures of Enantiopure and Racemic Mandelic Acids Determined by Kinetics or Thermodynamics?
inferred← citeshttps://doi.org/10.1021/jp409201vopenalex-snapshot
New Solvates of an Old Drug Compound (Phenobarbital): Structure and Stability
inferred← citeshttps://doi.org/10.1021/mp500334zopenalex-snapshot
Insights into Hydrate Formation and Stability of Morphinanes from a Combination of Experimental and Computational Approaches
inferred← citeshttps://doi.org/10.1038/s42004-025-01715-8openalex-snapshot
Probing the mechanism of phase transitions in halogen-substituted solvatomorph crystals of benzimidamides via thermal and chemical stimuli
inferred← citeshttps://doi.org/10.1039/b509070aopenalex-snapshot
Structural systematics of the [Cu(chelate) 3 ][Y] 2 series. An interesting crystallographic structural insight involving vibronic coupling and the Jahn–Teller effect (JTE). The syntheses and low temperature crystal structures of tris(2,2′bipyridyl)copper( ii ) tetraphenylborate and…
inferred← citeshttps://doi.org/10.1039/b600753hopenalex-snapshot
Systematic investigation of the relationships between 25 crystal structures containing the carbamazepine molecule or a close analogue: a case study of the XPac method
inferred← citeshttps://doi.org/10.1039/b608926gopenalex-snapshot
Synthon robustness in saccharinate salts of some substituted pyridines
inferred← citeshttps://doi.org/10.1039/b704177bopenalex-snapshot
Comparing entire crystal structures: structural genetic fingerprinting
inferred← citeshttps://doi.org/10.1039/b712547jopenalex-snapshot
A catemer-to-dimer structural transformation in cyheptamide
inferred← citeshttps://doi.org/10.1039/b719351copenalex-snapshot
From crystal structure prediction to polymorph prediction: interpreting the crystal energy landscape
inferred← citeshttps://doi.org/10.1039/b719717aopenalex-snapshot
Two-dimensional similarity between forms I and II of cytenamide, a carbamazepine analogue
inferred← citeshttps://doi.org/10.1039/b805438jopenalex-snapshot
Packing polymorphism of a conformationally flexible molecule (aprepitant)
inferred← citeshttps://doi.org/10.1039/b807898jopenalex-snapshot
Packing similarity in polymorphs of sulfathiazole
inferred← citeshttps://doi.org/10.1039/b809219bopenalex-snapshot
Solid state characterisation of four solvates of R-cinacalcet hydrochloride
inferred← citeshttps://doi.org/10.1039/b822987bopenalex-snapshot
Crystal structures with a challenge: high-pressure crystallisation of ciprofloxacin sodium salts and their recovery to ambient pressure
inferred← citeshttps://doi.org/10.1039/b914365copenalex-snapshot
A predicted dimer-based polymorph of 10,11-dihydrocarbamazepine (Form IV)
inferred← citeshttps://doi.org/10.1039/b914683kopenalex-snapshot
Comparing entire crystal structures using cluster analysis and fingerprint plots
inferred← citeshttps://doi.org/10.1039/b917483dopenalex-snapshot
Synthesis and structural comparisons of five new fluorinated metal organic frameworks (F-MOFs)
inferred← citeshttps://doi.org/10.1039/b919538fopenalex-snapshot
Intriguing relationships and associations in the crystal structures of a family of substituted aspirin molecules
inferred← citeshttps://doi.org/10.1039/c001341bopenalex-snapshot
Why do crystal structures waste molecular inversion symmetry?
inferred← citeshttps://doi.org/10.1039/c0ce00408aopenalex-snapshot
Novel comparison of crystal packing by moments of inertia
inferred← citeshttps://doi.org/10.1039/c0ce00838aopenalex-snapshot
Further crystal structures for the substituted aspirin family of molecules: the first aspirin carboxylate catemer and a detailed assessment of the subtle influences of weak intermolecular interactions
inferred← citeshttps://doi.org/10.1039/c0jm01125hopenalex-snapshot
Selective CO2 and H2 adsorption in a chiral magnesium-based metal organic framework (Mg-MOF) with open metal sites
inferred← citeshttps://doi.org/10.1039/c1cc13590bopenalex-snapshot
Carbamazepine on a carbamazepine monolayer forms unique 1D supramolecular assemblies
inferred← citeshttps://doi.org/10.1039/c1ce05163fopenalex-snapshot
Enantiotropic conformational polymorphism in 2,2,4,4-bis-(2′,2′-dimethylpropane-1′,3′-dioxy)-6,6-dichlorocyclotriphosphazene
inferred← citeshttps://doi.org/10.1039/c1ce05430aopenalex-snapshot
Barbiturates with hydrogen-bonded layer and framework structures
inferred← citeshttps://doi.org/10.1039/c1ce05955fopenalex-snapshot
The use of the triptycene framework for observing O⋯CO molecular interactions
inferred← citeshttps://doi.org/10.1039/c2ce06301hopenalex-snapshot
Hydration studies of a simple molecular solid
inferred← citeshttps://doi.org/10.1039/c2ce06313aopenalex-snapshot
Experimental and theoretical investigations of the polymorphism of 5-chloroacetoxybenzoic acid (5-chloroaspirin)
inferred← citeshttps://doi.org/10.1039/c2ce06659aopenalex-snapshot
Supramolecular constructs and thermodynamic stability of four polymorphs and a co-crystal of pentobarbital (nembutal)
inferred← citeshttps://doi.org/10.1039/c2ce25212kopenalex-snapshot
Cationic and anionic 1D chains based on NH+⋯N charge-assisted hydrogen bonds in bipyridyl derivatives and polyiodides
inferred← citeshttps://doi.org/10.1039/c2ce25336dopenalex-snapshot
Surprisingly complex supramolecular behaviour in the crystal structures of a family of mono-substituted salicylic acids
inferred← citeshttps://doi.org/10.1039/c2ce25508aopenalex-snapshot
XPac dissimilarity parameters as quantitative descriptors of isostructurality: the case of fourteen 4,5′-substituted benzenesulfonamido-2-pyridines obtained by substituent interchange involving CF3/I/Br/Cl/F/Me/H
inferred← citeshttps://doi.org/10.1039/c2ce26008eopenalex-snapshot
Crystalline adducts of some substituted salicylic acids with 4-aminopyridine, including hydrates and solvates: contact and separated ionic complexes with diverse supramolecular synthons
inferred← citeshttps://doi.org/10.1039/c2ce26534fopenalex-snapshot
Acemetacin polymorphs: a rare case of carboxylic acid catemer and dimer synthons
inferred← citeshttps://doi.org/10.1039/c2nj40877eopenalex-snapshot
Non-symmetric substituted ureas locked in an (E,Z) conformation: an unusual anion binding via supramolecular assembly
inferred← citeshttps://doi.org/10.1039/c2sc00955bopenalex-snapshot
Changing and challenging times for service crystallography
inferred← citeshttps://doi.org/10.1039/c3ce00022bopenalex-snapshot
Adaptability of aripiprazole towards forming isostructural hydrogen bonding networks in multi-component salts: a rare case of strong O–H⋯O− ↔ weak C–H⋯O mimicry
inferred← citeshttps://doi.org/10.1039/c3ce40278aopenalex-snapshot
Quantitative crystal structure analysis of 1,3,4-thiadiazole derivatives
inferred← citeshttps://doi.org/10.1039/c3ce40367jopenalex-snapshot
Application of hydrogen-bond propensity calculations to an indomethacin–nicotinamide (1 : 1) co-crystal
inferred← citeshttps://doi.org/10.1039/c3ce42077aopenalex-snapshot
Dehydration of mildronate dihydrate: a study of structural transformations and kinetics
inferred← citeshttps://doi.org/10.1039/c3ce42286kopenalex-snapshot
Experimental and theoretical analysis of lp⋯π intermolecular interactions in derivatives of 1,2,4-triazoles
inferred← citeshttps://doi.org/10.1039/c3ce42324gopenalex-snapshot
Pharmaceutical cocrystals and a nitrate salt of voriconazole
inferred← citeshttps://doi.org/10.1039/c3ce42387eopenalex-snapshot
Fine tuning of crystal architecture by intermolecular interactions: synthon engineering
inferred← citeshttps://doi.org/10.1039/c4ce00291aopenalex-snapshot
Interplay between hydrogen bonding and metal coordination in alkali metal tartrates and hydrogen tartrates
inferred← citeshttps://doi.org/10.1039/c4ce00508bopenalex-snapshot
Structure and stability of two polymorphs of creatine and its monohydrate
inferred← citeshttps://doi.org/10.1039/c4ce01832jopenalex-snapshot
Relationships between the racemic structures of substituted mandelic acids containing 8- and 10-membered hydrogen bonded dimer rings
inferred← citeshttps://doi.org/10.1039/c4dt03638gopenalex-snapshot
The role of weak hydrogen and halogen bonding interactions in the assembly of a series of Hg( ii ) coordination polymers
inferred← citeshttps://doi.org/10.1039/c5cc09741jopenalex-snapshot
‘Quasi-isostructural polymorphism’ in molecular crystals: inputs from interaction hierarchy and energy frameworks
inferred← citeshttps://doi.org/10.1039/c5ce00275copenalex-snapshot
Structural insights into the hexamorphic system of an isoniazid derivative
inferred← citeshttps://doi.org/10.1039/c5nj01670copenalex-snapshot
Experimental and computational insights into the nature of weak intermolecular interactions in trifluoromethyl-substituted isomeric crystalline N-methyl-N-phenylbenzamides
inferred← citeshttps://doi.org/10.1039/c5ra09290fopenalex-snapshot
[Et 3 NH][HSO 4 ]-mediated functionalization of hippuric acid: an unprecedented approach to 4-arylidene-2-phenyl-5(4H)-oxazolones
inferred← citeshttps://doi.org/10.1039/c6cc00721jopenalex-snapshot
Can computed crystal energy landscapes help understand pharmaceutical solids?
inferred← citeshttps://doi.org/10.1039/c6cc01710jopenalex-snapshot
Isomorphous template induced crystallisation: a robust method for the targeted crystallisation of computationally predicted metastable polymorphs
inferred← citeshttps://doi.org/10.1039/c6ce01501hopenalex-snapshot
Isostructural polymorphs: qualitative insights from energy frameworks
inferred← citeshttps://doi.org/10.1039/c6ce01834copenalex-snapshot
Rationalization of the formation and stability of bosutinib solvated forms
inferred← citeshttps://doi.org/10.1039/c6ce02295bopenalex-snapshot
Polymorphism, isostructurality and physicochemical properties of glibenclamide salts
inferred← citeshttps://doi.org/10.1039/c6ce02619bopenalex-snapshot
Close insight into the nature of intermolecular interactions in dihydropyrimidine-2(1H)-thione derivatives
inferred← citeshttps://doi.org/10.1039/c7ce01035dopenalex-snapshot
Hydrogen- and halogen-bond cooperativity in determining the crystal packing of dihalogen charge-transfer adducts: a study case from heterocyclic pentatomic chalcogenone donors
inferred← citeshttps://doi.org/10.1039/c7ce01701dopenalex-snapshot
Architecture of packing in molecular crystals
inferred← citeshttps://doi.org/10.1039/c8ce00261dopenalex-snapshot
A random forest model for predicting crystal packing of olanzapine solvates
inferred← citeshttps://doi.org/10.1039/c8ce01311jopenalex-snapshot
Novel pharmaceutical salts of albendazole
inferred← citeshttps://doi.org/10.1039/d0ce00914hopenalex-snapshot
Influence of crystal packing on the thermal properties of cocrystals and cocrystal solvates of olanzapine: insights from computations
inferred← citeshttps://doi.org/10.1039/d0ce01596bopenalex-snapshot
A first exploration of isostructurality in transition metal nitroprussides: X-ray analysis, magnetic properties and DFT calculations
inferred← citeshttps://doi.org/10.1039/d0ra00733aopenalex-snapshot
Quantitative assessment of the nature of noncovalent interactions in N -substituted-5-(adamantan-1-yl)-1,3,4-thiadiazole-2-amines: insights from crystallographic and QTAIM analysis
inferred← citeshttps://doi.org/10.1039/d0ra07215jopenalex-snapshot
Quantitative analysis of hydrogen and chalcogen bonds in two pyrimidine-5-carbonitrile derivatives, potential DHFR inhibitors: an integrated crystallographic and theoretical study
inferred← citeshttps://doi.org/10.1039/d1ce01516hopenalex-snapshot
The extensive solid-form landscape of sulfathiazole: geometrical similarity and interaction energies
inferred← citeshttps://doi.org/10.1039/d1cp00956gopenalex-snapshot
A combined experimental and theoretical study of miconazole salts and cocrystals: crystal structures, DFT computations, formation thermodynamics and solubility improvement
inferred← citeshttps://doi.org/10.1039/d1dt03159gopenalex-snapshot
Novel ‘main-part’ isostructuralism in metal complexes with 1-methylimidazole: crystal structures, energy calculations and magnetic properties
inferred← citeshttps://doi.org/10.1039/d1ra05959aopenalex-snapshot
Isostructural cocrystals of metaxalone with improved dissolution characteristics
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