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Disorder in pentachloronitrobenzene, C 6 Cl 5 NO 2 : a diffuse scattering study

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Thomas, Lynne; Welberry, Thomas; Goossens, Darren; Heerdegen, Aidan; Gutmann, M J; Teat, Simon J; Lee, Peter L.; Wilson, Chick C; Cole, Jacqueline M

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Monte Carlo computer simulation has been used to interpret and model observed single-crystal diffuse X-ray scattering data for pentachloronitrobenzene, C6Cl5NO2. Each site in the crystal contains a molecule in one of six different basic orientations with

dc.contributor.authorThomas, Lynne
dc.contributor.authorWelberry, Thomas
dc.contributor.authorGoossens, Darren
dc.contributor.authorHeerdegen, Aidan
dc.contributor.authorGutmann, M J
dc.contributor.authorTeat, Simon J
dc.contributor.authorLee, Peter L.
dc.contributor.authorWilson, Chick C
dc.contributor.authorCole, Jacqueline M
dc.date.accessioned2015-12-07T22:27:28Z
dc.identifier.issn0108-7681
dc.identifier.urihttp://hdl.handle.net/1885/21909
dc.description.abstractMonte Carlo computer simulation has been used to interpret and model observed single-crystal diffuse X-ray scattering data for pentachloronitrobenzene, C6Cl5NO2. Each site in the crystal contains a molecule in one of six different basic orientations with
dc.publisherMunksgaard International Publishers
dc.sourceActa Crystallographica Section B: Structural Science
dc.subjectKeywords: Computer simulation; Diffusion; Molecular orientation; Relaxation processes; Single crystals; X ray scattering; Diffuse scattering study; Monte Carlo computer simulation; Relaxation displacements; Monte Carlo methods Diffuse scattering study; Disorder; Monte Carlo computer simulation; Relaxation displacements
dc.titleDisorder in pentachloronitrobenzene, C 6 Cl 5 NO 2 : a diffuse scattering study
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolumeB63
dc.date.issued2007
local.identifier.absfor020406 - Surfaces and Structural Properties of Condensed Matter
local.identifier.absfor030606 - Structural Chemistry and Spectroscopy
local.identifier.ariespublicationu4113015xPUB19
local.type.statusPublished Version
local.contributor.affiliationThomas, Lynne, University of Cambridge
local.contributor.affiliationWelberry, Thomas, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationGoossens, Darren, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationHeerdegen, Aidan, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationGutmann, M J, Science and Technology Facilities Council
local.contributor.affiliationTeat, Simon J, CCLRC Daresbury Laboratory
local.contributor.affiliationLee, Peter L., Argonne National Laboratory
local.contributor.affiliationWilson, Chick C, University of Glasgow
local.contributor.affiliationCole, Jacqueline M, University of Cambridge
local.description.embargo2037-12-31
local.bibliographicCitation.issue4
local.bibliographicCitation.startpage663
local.bibliographicCitation.lastpage673
local.identifier.doi10.1107/S0108768107024305
dc.date.updated2015-12-07T09:53:33Z
local.identifier.scopusID2-s2.0-34547222469
CollectionsANU Research Publications

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