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
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Palladium, cadmium and mercury complexes of 2-((2-((2-hydroxyethyl)amino)ethyl)amino)cyclohexanol: Synthesis, structural, spectral and solution studies
TL;DR: In this article, a cyclohexene oxide with 2-(2-amino-ethylamino)ethanol was prepared in solvent by the ring opening with 2-((2-(( 2-hydroxyethyl)amino)ethyl amino)cyclohexanol, HEAC, and four complexes of HEAC were identified by elemental analysis, FT-IR, Raman, 1H NMR spectroscopy and single-crystal X-ray diffraction.
Journal ArticleDOI
Planar Ni(II), Cu(II) and Co(II) tetraaza[14]annulenes: structural, electronic and magnetic properties and application to field effect transistors
Alexander M. Whyte,Yoshiaki Shuku,Gary S. Nichol,Michio M. Matsushita,Kunio Awaga,Neil Robertson +5 more
TL;DR: In this paper, a series of planar Ni(II), Cu(II) and Co-II tetraaza[14]annulenes has been prepared and studied optically, electrochemically and magnetically.
Journal ArticleDOI
Novel 2-amino-1,3,4-thiadiazoles and their acyl derivatives: Synthesis, structural characterization, molecular docking studies and comparison of experimental and computational results
TL;DR: In this paper, the authors synthesize and characterize compounds containing 2-amino-1,3,4-thiadiazole and compare experimental results to theoretical results, finding that theoretical and experimental results obtained in the experiment were compatible with each other and with the values found in the literature.
Journal ArticleDOI
Iron-salophen complexes involving azole-derived ligands: A new group of compounds with high-level and broad-spectrum in vitro antitumor activity
TL;DR: The iron(II/III) salophen (salph) complexes were found to be highly cytotoxic, showing the best IC50 value of 58nM for [Fe(III)(salph)(L6)] (6) against the ovarian carcinoma A2780 cell line, being 200-times more effective than cisplatin.
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Synthesis, characterization, nucleic acid interactions and photoluminescent properties of methaniminium hydrazone Schiff base and its Mn(II), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) complexes
TL;DR: In this article, a methaniminium hydrazone ligand was used in synthesis of mononuclear Mn(II, Co(II), Ni(II) and Cd(II).
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.
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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.
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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.