Crystallography Open Database

Information card for entry 4505896

Preview

Coordinates	4505896.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9.33 H17 Cl0.67 N2.33
Calculated formula	C9.33 H17 Cl0.67 N2.33
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	28.3294 ± 0.0003 Å
b	28.3294 ± 0.0008 Å
c	7.2009 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	5004.9 ± 0.4 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0724
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1467
Weighted residual factors for all reflections included in the refinement	0.1597
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4505896.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505896.cif
57365	2012-05-18	cif/ Adding structures of 4505890, 4505891, 4505892, 4505893, 4505894, 4505895, 4505896, 4505897 via cif-deposit CGI script.	4505896.cif