Journal ArticleDOI
Mercury CSD 2.0 – new features for the visualization and investigation of crystal structures
Clare F. Macrae,Ian J. Bruno,James A. Chisholm,Paul R. Edgington,Patrick McCabe,Elna Pidcock,Lucia Rodriguez-Monge,Robin Taylor,Jacco van de Streek,Peter A. Wood +9 more
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TLDR
Mercury as discussed by the authors is a crystal structure visualization tool that allows highly customizable searching of structural databases for intermolecular interaction motifs and packing patterns, as well as the ability to perform packing similarity calculations between structures containing the same compound.Abstract:
The program Mercury, developed by the Cambridge Crystallographic Data Centre, is designed primarily as a crystal structure visualization tool. A new module of functionality has been produced, called the Materials Module, which allows highly customizable searching of structural databases for intermolecular interaction motifs and packing patterns. This new module also includes the ability to perform packing similarity calculations between structures containing the same compound. In addition to the Materials Module, a range of further enhancements to Mercury has been added in this latest release, including void visualization and links to ConQuest, Mogul and IsoStar.read more
Citations
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Journal ArticleDOI
Rhodamine B conjugate for rapid colorimetric and fluorimetric detection of aluminium and tin ions and its application in aqueous media
TL;DR: In this article, a new fluorescent chemosensor (MEK) was synthesized from conjugation of rhodamine B hydrazide and methyl ethyl ketone, which exhibited features that would facilitate the naked-eye detection.
Journal ArticleDOI
PDielec: The calculation of infrared and terahertz absorption for powdered crystals.
John Kendrick,Andrew D. Burnett +1 more
TL;DR: The Python package PDielec is described, which calculates the infrared absorption characteristics of a crystalline material supported in a non‐absorbing medium and calculates the resulting shift in absorption frequency and intensity arising from the coupling between a phonon and the internal field.
Journal ArticleDOI
Effects of cogrinding with β-cyclodextrin on the solid state fentanyl.
Noriko Ogawa,Kenjirou Higashi,Hiromasa Nagase,Tomohiro Endo,Kunikazu Moribe,Thorsteinn Loftsson,Keiji Yamamoto,Haruhisa Ueda +7 more
TL;DR: Solid state (13)C NMR indicates that a fentanyl/β-CD inclusion compound is formed in the humidified mixture, and PXRD data from the humidification mixtures are similar to the PxRD patterns from the inclusion complex.
Journal ArticleDOI
Fluconazole: synthesis and structural characterization of four new pharmaceutical cocrystal forms
Bolaji C. Dayo Owoyemi,Cecilia Carolina Pinheiro da Silva,Matheus S. Souza,Luan F. Diniz,Javier Ellena,Renato Lajarim Carneiro +5 more
TL;DR: This work developed a reproducible cocrystallization path for the supramolecular synthesis of four new pharmaceutical cocrystal forms of fluconazole (FLZ), an antifungal multifunctional drug.
Journal ArticleDOI
June Sutor and the C–H ··· O hydrogen bonding controversy
TL;DR: Sutor as mentioned in this paper published the first crystallographic analysis of C-H-O hydrogen bonding based on a selection of structures then known, and her follow-up paper the next year cited more structures and provided more details, but her ideas met with formidable opposition.
References
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Journal ArticleDOI
Patterns in Hydrogen Bonding: Functionality and Graph Set Analysis in Crystals
TL;DR: In this article, a review of the most promising systematic approaches to resolving this enigma was initially developed by the late M. C. Etter, who applied graph theory to recognize, and then utilize, patterns of hydrogen bonding for the understanding and design of molecular crystals.
Journal ArticleDOI
Mercury: visualization and analysis of crystal structures
Clare F. Macrae,Paul R. Edgington,Patrick McCabe,Elna Pidcock,Greg P. Shields,Robin Taylor,Matthew Towler,Jacco van de Streek +7 more
TL;DR: Mercury as discussed by the authors is a crystal structure visualization program that allows to display multiple structures simultaneously and overlay them, which can be used for comparison between crystal structures and to overlay them in a table or spreadsheets.
Journal ArticleDOI
Retrieval of Crystallographically-Derived Molecular Geometry Information
Ian J. Bruno,Jason C. Cole,Magnus Kessler,Jie Luo,W. D. Sam Motherwell,Lucy H. Purkis,Barry Smith,Robin Taylor,Richard I. Cooper,Stephanie E. Harris,A. Guy Orpen +10 more
TL;DR: Validation experiments indicate that, with rare exceptions, search results afford precise and unbiased estimates of molecular geometrical preferences.
Journal ArticleDOI
IsoStar: A library of information about nonbonded interactions
TL;DR: Crystallographic and theoretical data on intermolecular nonbonded interactions have been gathered together in a computerised library (’IsoStar‘) and show that there is great variability in the geometrical preferences of different types of hydrogen bonds.
Journal ArticleDOI
COMPACK: a program for identifying crystal structure similarity using distances
TL;DR: In this article, the relative position and orientation of molecules are captured using interatomic distances, which provide a representation of structure that avoids the use of space-group and cell information, and can be used to determine whether two crystal structures are the same to within specified tolerances.