000201202 001__ 201202
000201202 005__ 20250129094230.0
000201202 0247_ $$2doi$$a10.1021/cg400054k
000201202 0247_ $$2ISSN$$a1528-7483
000201202 0247_ $$2ISSN$$a1528-7505
000201202 0247_ $$2WOS$$aWOS:000317259900042
000201202 0247_ $$2altmetric$$aaltmetric:3321453
000201202 037__ $$aFZJ-2015-03507
000201202 041__ $$aEnglish
000201202 082__ $$a540
000201202 1001_ $$0P:(DE-HGF)0$$aSawinski, Peter Klaus$$b0
000201202 245__ $$aSingle-Crystal Neutron Diffraction Study on Guanidine, CN $_{3}$ H $_{5}$
000201202 260__ $$aWashington, DC$$bACS Publ.$$c2013
000201202 3367_ $$0PUB:(DE-HGF)16$$2PUB:(DE-HGF)$$aJournal Article$$bjournal$$mjournal$$s1435043217_32639
000201202 3367_ $$2DataCite$$aOutput Types/Journal article
000201202 3367_ $$00$$2EndNote$$aJournal Article
000201202 3367_ $$2BibTeX$$aARTICLE
000201202 3367_ $$2ORCID$$aJOURNAL_ARTICLE
000201202 3367_ $$2DRIVER$$aarticle
000201202 520__ $$aPure guanidine crystallizes in the orthorhombic space group Pbca (no. 61) and a = 8.5022(2) Å, b = 9.0863(2) Å, c = 15.6786(4) Å at 100 K, Z = 16, with two Y-shaped molecules in the asymmetric unit. The compound features a three-dimensional network of classical N–H···N hydrogen bonds. Here, we present the results of a single-crystal neutron diffraction study, performed at two different temperatures (100 and 273 K). The data quality obtained at the HEiDi instrument (FRM II, Munich) allowed to derive accurate positional and anisotropic displacement parameters (ADP) for all the atoms, including H. The experimental hydrogen positions confirm a model derived from theory. On the basis of the displacement parameters, a TLS analysis of thermal motion proves that the guanidine molecules behave in good approximation as rigid bodies and essentially undergo libration. The unusual temperature behavior of one C–N bond found in a preceding single-crystal X-ray study is an artifact going back to this rigid-body movement. The existence of various hydrogen bonds also manifests from a well-resolved IR spectrum, which was analyzed in terms of individual vibrations on the basis of quasi-harmonic ab initio phonon calculations.
000201202 536__ $$0G:(DE-HGF)POF2-422$$a422 - Spin-based and quantum information (POF2-422)$$cPOF2-422$$fPOF II$$x0
000201202 536__ $$0G:(DE-HGF)POF2-424$$a424 - Exploratory materials and phenomena (POF2-424)$$cPOF2-424$$fPOF II$$x1
000201202 536__ $$0G:(DE-HGF)POF2-542$$a542 - Neutrons (POF2-542)$$cPOF2-542$$fPOF II$$x2
000201202 536__ $$0G:(DE-HGF)POF2-544$$a544 - In-house Research with PNI (POF2-544)$$cPOF2-544$$fPOF II$$x3
000201202 536__ $$0G:(DE-HGF)POF2-54G24$$a54G - JCNS (POF2-54G24)$$cPOF2-54G24$$fPOF II$$x4
000201202 588__ $$aDataset connected to CrossRef, juser.fz-juelich.de
000201202 65027 $$0V:(DE-MLZ)SciArea-240$$2V:(DE-HGF)$$aCrystallography$$x0
000201202 65027 $$0V:(DE-MLZ)SciArea-110$$2V:(DE-HGF)$$aChemistry$$x1
000201202 65017 $$0V:(DE-MLZ)GC-2004-2016$$2V:(DE-HGF)$$aBasic research$$x2
000201202 65017 $$0V:(DE-MLZ)GC-180$$2V:(DE-HGF)$$aOthers$$x1
000201202 65017 $$0V:(DE-MLZ)GC-130$$2V:(DE-HGF)$$aLife Science and Health$$x0
000201202 693__ $$0EXP:(DE-MLZ)HEIDI-20140101$$1EXP:(DE-MLZ)FRMII-20140101$$5EXP:(DE-MLZ)HEIDI-20140101$$6EXP:(DE-MLZ)SR9b-20140101$$aForschungs-Neutronenquelle Heinz Maier-Leibnitz $$eHEiDi: Single crystal diffractometer on hot source$$fSR9b$$x0
000201202 7001_ $$0P:(DE-Juel1)164297$$aMeven, Martin$$b1
000201202 7001_ $$0P:(DE-HGF)0$$aEnglert, Ulli$$b2
000201202 7001_ $$0P:(DE-HGF)0$$aDronskowski, Richard$$b3$$eCorresponding Author
000201202 773__ $$0PERI:(DE-600)2048329-6$$a10.1021/cg400054k$$gVol. 13, no. 4, p. 1730 - 1735$$n4$$p1730 - 1735$$tCrystal growth & design$$v13$$x1528-7505$$y2013
000201202 8564_ $$uhttps://juser.fz-juelich.de/record/201202/files/cg400054k.pdf$$yRestricted
000201202 8564_ $$uhttps://juser.fz-juelich.de/record/201202/files/cg400054k.gif?subformat=icon$$xicon$$yRestricted
000201202 8564_ $$uhttps://juser.fz-juelich.de/record/201202/files/cg400054k.jpg?subformat=icon-1440$$xicon-1440$$yRestricted
000201202 8564_ $$uhttps://juser.fz-juelich.de/record/201202/files/cg400054k.jpg?subformat=icon-180$$xicon-180$$yRestricted
000201202 8564_ $$uhttps://juser.fz-juelich.de/record/201202/files/cg400054k.jpg?subformat=icon-640$$xicon-640$$yRestricted
000201202 8564_ $$uhttps://juser.fz-juelich.de/record/201202/files/cg400054k.pdf?subformat=pdfa$$xpdfa$$yRestricted
000201202 909CO $$ooai:juser.fz-juelich.de:201202$$pVDB$$pVDB:MLZ
000201202 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)164297$$aForschungszentrum Jülich GmbH$$b1$$kFZJ
000201202 9132_ $$0G:(DE-HGF)POF3-144$$1G:(DE-HGF)POF3-140$$2G:(DE-HGF)POF3-100$$aDE-HGF$$bForschungsbereich Energie$$lFuture Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT)$$vControlling Collective States$$x0
000201202 9132_ $$0G:(DE-HGF)POF3-524$$1G:(DE-HGF)POF3-520$$2G:(DE-HGF)POF3-500$$aDE-HGF$$bKey Technologies$$lFuture Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT)$$vControlling Collective States$$x1
000201202 9132_ $$0G:(DE-HGF)POF3-621$$1G:(DE-HGF)POF3-620$$2G:(DE-HGF)POF3-600$$9G:(DE-HGF)POF3-6213$$aDE-HGF$$bForschungsbereich Materie$$lVon Materie zu Materialien und Leben$$vIn-house research on the structure, dynamics and function of matter$$x2
000201202 9132_ $$0G:(DE-HGF)POF3-623$$1G:(DE-HGF)POF3-620$$2G:(DE-HGF)POF3-600$$9G:(DE-HGF)POF3-6G4$$aDE-HGF$$bForschungsbereich Materie$$lVon Materie zu Materialien und Leben$$vFacility topic: Neutrons for Research on Condensed Matter$$x3
000201202 9131_ $$0G:(DE-HGF)POF2-422$$1G:(DE-HGF)POF2-420$$2G:(DE-HGF)POF2-400$$3G:(DE-HGF)POF2$$4G:(DE-HGF)POF$$aDE-HGF$$bSchlüsseltechnologien$$lGrundlagen zukünftiger Informationstechnologien$$vSpin-based and quantum information$$x0
000201202 9131_ $$0G:(DE-HGF)POF2-424$$1G:(DE-HGF)POF2-420$$2G:(DE-HGF)POF2-400$$3G:(DE-HGF)POF2$$4G:(DE-HGF)POF$$aDE-HGF$$bSchlüsseltechnologien$$lGrundlagen zukünftiger Informationstechnologien$$vExploratory materials and phenomena$$x1
000201202 9131_ $$0G:(DE-HGF)POF2-542$$1G:(DE-HGF)POF2-540$$2G:(DE-HGF)POF2-500$$3G:(DE-HGF)POF2$$4G:(DE-HGF)POF$$aDE-HGF$$bStruktur der Materie$$lForschung mit Photonen, Neutronen, Ionen$$vNeutrons$$x2
000201202 9131_ $$0G:(DE-HGF)POF2-544$$1G:(DE-HGF)POF2-540$$2G:(DE-HGF)POF2-500$$3G:(DE-HGF)POF2$$4G:(DE-HGF)POF$$aDE-HGF$$bStruktur der Materie$$lForschung mit Photonen, Neutronen, Ionen$$vIn-house Research with PNI$$x3
000201202 9131_ $$0G:(DE-HGF)POF2-54G24$$1G:(DE-HGF)POF2-540$$2G:(DE-HGF)POF2-500$$3G:(DE-HGF)POF2$$4G:(DE-HGF)POF$$aDE-HGF$$bStruktur der Materie$$lForschung mit Photonen, Neutronen, Ionen$$vJCNS$$x4
000201202 915__ $$0StatID:(DE-HGF)0100$$2StatID$$aJCR
000201202 915__ $$0StatID:(DE-HGF)0110$$2StatID$$aWoS$$bScience Citation Index
000201202 915__ $$0StatID:(DE-HGF)0111$$2StatID$$aWoS$$bScience Citation Index Expanded
000201202 915__ $$0StatID:(DE-HGF)0150$$2StatID$$aDBCoverage$$bWeb of Science Core Collection
000201202 915__ $$0StatID:(DE-HGF)0199$$2StatID$$aDBCoverage$$bThomson Reuters Master Journal List
000201202 915__ $$0StatID:(DE-HGF)0200$$2StatID$$aDBCoverage$$bSCOPUS
000201202 915__ $$0StatID:(DE-HGF)0300$$2StatID$$aDBCoverage$$bMedline
000201202 915__ $$0StatID:(DE-HGF)0310$$2StatID$$aDBCoverage$$bNCBI Molecular Biology Database
000201202 915__ $$0StatID:(DE-HGF)1150$$2StatID$$aDBCoverage$$bCurrent Contents - Physical, Chemical and Earth Sciences
000201202 915__ $$0StatID:(DE-HGF)9900$$2StatID$$aIF <  5
000201202 9201_ $$0I:(DE-Juel1)JCNS-2-20110106$$kJCNS-2$$lStreumethoden$$x0
000201202 9201_ $$0I:(DE-Juel1)PGI-4-20110106$$kPGI-4$$lStreumethoden$$x1
000201202 9201_ $$0I:(DE-82)080009_20140620$$kJARA-FIT$$lJARA-FIT$$x2
000201202 9201_ $$0I:(DE-Juel1)JCNS-FRM-II-20110218$$kJCNS (München) ; Jülich Centre for Neutron Science JCNS (München) ; JCNS-FRM-II$$lJCNS-FRM-II$$x3
000201202 980__ $$ajournal
000201202 980__ $$aVDB
000201202 980__ $$aI:(DE-Juel1)JCNS-2-20110106
000201202 980__ $$aI:(DE-Juel1)PGI-4-20110106
000201202 980__ $$aI:(DE-82)080009_20140620
000201202 980__ $$aI:(DE-Juel1)JCNS-FRM-II-20110218
000201202 980__ $$aUNRESTRICTED
000201202 981__ $$aI:(DE-Juel1)JCNS-2-20110106
000201202 981__ $$aI:(DE-Juel1)PGI-4-20110106
000201202 981__ $$aI:(DE-Juel1)JCNS-FRM-II-20110218