Crystallography Open Database

Information card for entry 4510294

Preview

Coordinates	4510294.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C2C12imBr
Chemical name	1-Ethyl-3-Dodecylimidazolium bromide
Formula	C17 H33 Br N2
Calculated formula	C17 H33 Br N2
SMILES	n1(cc[n+](c1)CCCCCCCCCCCC)CC.[Br-]
Title of publication	A Systematic Study on the Mesomorphic Behavior of Asymmetrical 1-Alkyl-3-dodecylimidazolium Bromides
Authors of publication	Yang, Mei; Mallick, Bert; Mudring, Anja-Verena
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	4
Pages of publication	1561
a	11.009 ± 0.001 Å
b	12.165 ± 0.0009 Å
c	23.177 ± 0.002 Å
α	94.727 ± 0.01°
β	95.591 ± 0.011°
γ	110.903 ± 0.009°
Cell volume	2862.9 ± 0.5 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 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	0.0554
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0563
Weighted residual factors for all reflections included in the refinement	0.0599
Goodness-of-fit parameter for all reflections included in the refinement	0.785
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
179649 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/02.	4510294.cif
171491	2015-12-13	cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4.	4510294.cif
109024	2014-04-07	cif/ Adding structures of 4510294 via cif-deposit CGI script.	4510294.cif