Crystallography Open Database

Information card for entry 4505890

Preview

Coordinates	4505890.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H17 N5
Calculated formula	C9 H17 N5
SMILES	n1(c([n+](cc1)C)C)CCCC.N(#N)=[N-]
Title of publication	Conformational Flexibility and Cation‒Anion Interactions in 1-Butyl-2,3-dimethylimidazolium Salts
Authors of publication	Laus, Gerhard; Bentivoglio, Gino; Kahlenberg, Volker; Wurst, Klaus; Nauer, Gerhard; Schottenberger, Herwig; Tanaka, Masato; Siehl, Hans-Ullrich
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	4
Pages of publication	1838
a	8.723 ± 0.002 Å
b	11.689 ± 0.002 Å
c	11.205 ± 0.002 Å
α	90°
β	106.56 ± 0.02°
γ	90°
Cell volume	1095.1 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0595
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.1007
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4505890.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505890.cif
57365	2012-05-18	cif/ Adding structures of 4505890, 4505891, 4505892, 4505893, 4505894, 4505895, 4505896, 4505897 via cif-deposit CGI script.	4505890.cif