Crystallography Open Database

Information card for entry 4500716

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Structure parameters

Formula	C31 H53 B N6
Calculated formula	C31 H53 B N6
SMILES	[B-](C#N)(C#N)(C#N)C#N.n1(c[n+](cc1)CCCCCCCCCCCC)CCCCCCCCCCCC
Title of publication	Solid-State Structures of Double-Long-Chain Imidazolium Ionic Liquids: Influence of Anion Shape on Cation Geometry and Crystal Packing
Authors of publication	Wang, Xinjiao; Vogel, Carola S.; Heinemann, Frank W.; Wasserscheid, Peter; Meyer, Karsten
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	5
Pages of publication	1974
a	8.8995 ± 0.0005 Å
b	11.0981 ± 0.0007 Å
c	18.0698 ± 0.0011 Å
α	95.577 ± 0.001°
β	92.752 ± 0.001°
γ	108 ± 0.001°
Cell volume	1683.57 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0691
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1184
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4500716.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4500716.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500716.cif
34600	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500716 via cif-deposit CGI script.	4500716.cif