000166121 001__ 166121
000166121 005__ 20250730152103.0
000166121 0247_ $$2doi$$a10.1039/C2CE26964C
000166121 0247_ $$2WOS$$aWOS:000315163800010
000166121 0247_ $$2openalex$$aopenalex:W2143566008
000166121 037__ $$aDESY-2014-01052
000166121 041__ $$aEnglish
000166121 082__ $$a540
000166121 1001_ $$0P:(DE-HGF)0$$aChecinska$$b0$$eCorresponding author
000166121 245__ $$aA comparison of electron density from Hirshfeld-atomrefinement, X-ray wavefunction refinement andmultipole refinement on three urea derivatives
000166121 260__ $$aLondon$$bRSC$$c2013
000166121 3367_ $$2DRIVER$$aarticle
000166121 3367_ $$2DataCite$$aOutput Types/Journal article
000166121 3367_ $$0PUB:(DE-HGF)16$$2PUB:(DE-HGF)$$aJournal Article$$bjournal$$mjournal$$s1527691296_23778
000166121 3367_ $$2BibTeX$$aARTICLE
000166121 3367_ $$2ORCID$$aJOURNAL_ARTICLE
000166121 3367_ $$00$$2EndNote$$aJournal Article
000166121 500__ $$a(c) The Royal Society Chemistry; Post referee fulltext in progress; Embargo 12 months from publication 
000166121 520__ $$aElectron density distributions of three urea derivatives N-methylurea, N-phenylurea and N,N′-diphenylurea were determined by single-crystal X-ray diffraction. High-resolution data were measured with synchrotron radiation. Data were subjected to a multipole refinement using the Hansen–Coppens multipole model, to Hirshfeld-atom refinement with and without a surrounding cluster of point charges/dipoles and to X-ray wavefunction refinement. Electron density distributions were evaluated in terms of deformation and residual electron density plots as well as bond critical points, atomic volumes and charges as defined in Bader's Theory of Atoms In Molecules. Given a sufficiently extended basis-set Hirshfeld-atom refinement yields results superior to multipole model refinements; best figures of merit were achieved by X-ray wavefunction refinement. Results indicate how conventional crystallographic studies can be systematically improved.
000166121 536__ $$0G:(DE-H253)POF2-F1-20130405$$aDORIS Beamline F1 (POF2-54G13)$$cPOF2-54G13$$fPOF II$$x0
000166121 536__ $$0G:(DE-H253)I-20090042-EC$$aFS-Proposal: I-20090042 EC (I-20090042-EC)$$cI-20090042-EC$$x1
000166121 536__ $$0G:(DE-H253)I-20070020-EC$$aFS-Proposal: I-20070020 EC (I-20070020-EC)$$cI-20070020-EC$$x2
000166121 693__ $$0EXP:(DE-H253)D-F1-20150101$$1EXP:(DE-H253)DORISIII-20150101$$6EXP:(DE-H253)D-F1-20150101$$aDORIS III$$fDORIS Beamline F1$$x0
000166121 7001_ $$0P:(DE-H253)PIP1006769$$aMorgenroth, Wolfgang$$b1
000166121 7001_ $$0P:(DE-H253)PIP1001761$$aPaulmann, Carsten$$b2
000166121 7001_ $$0P:(DE-HGF)0$$aJayatilaka, Dylan$$b3
000166121 7001_ $$0P:(DE-H253)PIP1009590$$aDittrich, Birger$$b4
000166121 773__ $$0PERI:(DE-600)2025075-7$$a10.1039/C2CE26964C$$p2084-2090$$tCrystEngComm$$v15$$x1466-8033$$y2013
000166121 8564_ $$uhttps://bib-pubdb1.desy.de/record/166121/files/c2ce26964c.pdf$$yRestricted
000166121 8564_ $$uhttps://bib-pubdb1.desy.de/record/166121/files/c2ce26964c.gif?subformat=icon$$xicon$$yRestricted
000166121 8564_ $$uhttps://bib-pubdb1.desy.de/record/166121/files/c2ce26964c.jpg?subformat=icon-1440$$xicon-1440$$yRestricted
000166121 8564_ $$uhttps://bib-pubdb1.desy.de/record/166121/files/c2ce26964c.jpg?subformat=icon-180$$xicon-180$$yRestricted
000166121 8564_ $$uhttps://bib-pubdb1.desy.de/record/166121/files/c2ce26964c.jpg?subformat=icon-640$$xicon-640$$yRestricted
000166121 8564_ $$uhttps://bib-pubdb1.desy.de/record/166121/files/c2ce26964c.pdf?subformat=pdfa$$xpdfa$$yRestricted
000166121 909CO $$ooai:bib-pubdb1.desy.de:166121$$pVDB
000166121 9101_ $$0I:(DE-588b)2008985-5$$6P:(DE-H253)PIP1006769$$aDeutsches Elektronen-Synchrotron$$b1$$kDESY
000166121 9101_ $$0I:(DE-HGF)0$$6P:(DE-H253)PIP1006769$$aExternes Institut$$b1$$kExtern
000166121 9101_ $$0I:(DE-HGF)0$$6P:(DE-H253)PIP1001761$$aExternes Institut$$b2$$kExtern
000166121 9101_ $$0I:(DE-588b)2008985-5$$6P:(DE-H253)PIP1001761$$aDeutsches Elektronen-Synchrotron$$b2$$kDESY
000166121 9101_ $$0I:(DE-HGF)0$$6P:(DE-H253)PIP1009590$$aExternes Institut$$b4$$kExtern
000166121 9132_ $$0G:(DE-HGF)POF3-621$$1G:(DE-HGF)POF3-620$$2G:(DE-HGF)POF3-600$$9G:(DE-HGF)POF3-6211$$aDE-HGF$$bForschungsbereich Materie$$lVon Materie zu Materialien und Leben$$vIn-house research on the structure, dynamics and function of matter$$x0
000166121 9131_ $$0G:(DE-HGF)POF2-54G13$$1G:(DE-HGF)POF2-540$$2G:(DE-HGF)POF2-500$$3G:(DE-HGF)POF2$$4G:(DE-HGF)POF$$9G:(DE-H253)POF2-F1-20130405$$aDE-H253$$bStruktur der Materie$$lForschung mit Photonen, Neutronen, Ionen$$vDORIS III$$x0
000166121 9141_ $$y2013
000166121 915__ $$0StatID:(DE-HGF)0040$$2StatID$$aPeer review unknown
000166121 915__ $$0StatID:(DE-HGF)0100$$2StatID$$aJCR
000166121 915__ $$0StatID:(DE-HGF)0110$$2StatID$$aWoS$$bScience Citation Index
000166121 915__ $$0StatID:(DE-HGF)0111$$2StatID$$aWoS$$bScience Citation Index Expanded
000166121 915__ $$0StatID:(DE-HGF)0150$$2StatID$$aDBCoverage$$bWeb of Science Core Collection
000166121 915__ $$0StatID:(DE-HGF)0199$$2StatID$$aDBCoverage$$bThomson Reuters Master Journal List
000166121 915__ $$0StatID:(DE-HGF)0200$$2StatID$$aDBCoverage$$bSCOPUS
000166121 915__ $$0StatID:(DE-HGF)0300$$2StatID$$aDBCoverage$$bMedline
000166121 915__ $$0StatID:(DE-HGF)0400$$2StatID$$aAllianz-Lizenz / DFG
000166121 915__ $$0StatID:(DE-HGF)0420$$2StatID$$aNationallizenz
000166121 915__ $$0StatID:(DE-HGF)1040$$2StatID$$aDBCoverage$$bZoological Record
000166121 9201_ $$0I:(DE-H253)HAS-User-20120731$$kDOOR$$lDOOR-User$$x0
000166121 9201_ $$0I:(DE-H253)FS-PS-20131107$$kFS-PS$$lFS-Photon Science$$x1
000166121 9201_ $$0I:(DE-H253)UFrankf_-20120814$$kUFrankf.$$lUniversität Frankfurt$$x2
000166121 9201_ $$0I:(DE-H253)UHH_Geo-20120814$$kUHH Geo$$lexterne Institute im Bereich Photon Science$$x3
000166121 980__ $$ajournal
000166121 980__ $$aVDB
000166121 980__ $$aI:(DE-H253)HAS-User-20120731
000166121 980__ $$aI:(DE-H253)FS-PS-20131107
000166121 980__ $$aI:(DE-H253)UFrankf_-20120814
000166121 980__ $$aI:(DE-H253)UHH_Geo-20120814
000166121 980__ $$aUNRESTRICTED