Crystallography Open Database

Information card for entry 2238617

Preview

Coordinates	2238617.cif
Original IUCr paper	HTML

Structure parameters

Common name	6-Chloro-2-(thiophen-2-yl)-1-(thiophen-2-ylmethyl)-1H-benzimidazole (0.94/0.06)
Chemical name	5-Chloro-2-(thiophen-2-yl)-1-(thiophen-2-ylmethyl)-1<i>H</i>-benzimidazole‒\ 6-chloro-2-(thiophen-2-yl)-1-(thiophen-2-ylmethyl)-1<i>H</i>-benzimidazole (0.94/0.06)
Formula	C16 H11 Cl N2 S2
Calculated formula	C16 H11 Cl N2 S2
SMILES	Clc1ccc2c(c1)nc(n2Cc1cccs1)c1cccs1
Title of publication	5-Chloro-2-(thiophen-2-yl)-1-(thiophen-2-ylmethyl)-1<i>H</i>-benzimidazole‒6-chloro-2-(thiophen-2-yl)-1-(thiophen-2-ylmethyl)-1<i>H</i>-benzimidazole (0.94/0.06)
Authors of publication	Geiger, David K.; Nellist, Michael R.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1539 - o1540
a	12.7407 ± 0.0011 Å
b	10.5126 ± 0.0008 Å
c	22.955 ± 0.002 Å
α	90°
β	100.461 ± 0.003°
γ	90°
Cell volume	3023.4 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
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	0.0517
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.0926
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238617.cif
89557	2013-11-06	cif/ Adding structures of 2238617 via cif-deposit CGI script.	2238617.cif