Crystallography Open Database

Information card for entry 4505891

Preview

Coordinates	4505891.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H17 N3 S
Calculated formula	C10 H17 N3 S
SMILES	[S-]C#N.n1(c([n+](cc1)C)C)CCCC
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	10.5732 ± 0.0011 Å
b	13.739 ± 0.002 Å
c	16.5878 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2409.6 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1044
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.1241
Weighted residual factors for all reflections included in the refinement	0.1368
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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.	4505891.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505891.cif
57365	2012-05-18	cif/ Adding structures of 4505890, 4505891, 4505892, 4505893, 4505894, 4505895, 4505896, 4505897 via cif-deposit CGI script.	4505891.cif