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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Synthesis, crystal structure and spectroscopic study of novel benzimidazoles and benzimidazo[1,2-a]quinolines as potential chemosensors for different cations
Journal ArticleDOI
Rational Design of Pore Size and Functionality in a Series of Isoreticular Zwitterionic Metal–Organic Frameworks
Darpandeep Aulakh,Timur Islamoglu,Veronica F. Bagundes,Juby R. Varghese,Kyle Duell,Monu Joy,Simon J. Teat,Omar K. Farha,Omar K. Farha,Mario Wriedt +9 more
TL;DR: The isoreticular expansion and functionalization of charged-polarized porosity has been systematically explored by the rational design of 11 isostructural zwitterionic metal-organic frameworks (ZW-MOFs) as mentioned in this paper.
Journal ArticleDOI
Thermally Driven Dynamics of a Rotaxane Wheel about an Imidazolium Axle inside a Metal-Organic Framework.
TL;DR: At higher temperatures (above 150 °C), it was demonstrated that the 24-membered, macrocyclic ring of the MOF undergoes rapid, thermally driven rotation about the axle inside the voids of the lattice.
Journal ArticleDOI
A comparative study of dynamic NMR spectroscopy in analysis of selected N-alkyl-, N-acyl-, and halogenated cytisine derivatives
Anna K. Przybył,Maciej Kubicki +1 more
TL;DR: In this paper, three halogenated derivatives of (-)-cytisine were synthesized: 3-bromo-N-acetylcytiana, 5-Bromo Nacetylcycline, 3,5-dibromo n-acetycline, N-benzyl cycline, and 3.5-diiodo-nacetyl-cycline.
Journal ArticleDOI
Biobased myo-inositol as nucleator and stabilizer for poly(lactic acid)
TL;DR: In this paper, myo-inositol was used as an additive for poly( l -lactic acid) (PLLA) which was also made from biomass feedstock.
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.