Crystallography Open Database

Information card for entry 8102726

Preview

Coordinates	8102726.cif
External links	ChemSpider

Structure parameters

Chemical name	2-(2-Amino-5-chlorophenyl)-1H-benzimidazole, C~13~H~10~ClN~3~
Formula	C13 H10 Cl N3
Calculated formula	C13 H10 Cl N3
SMILES	Clc1cc(c(N)cc1)c1[nH]c2ccccc2n1
Title of publication	Crystal structure of 2-(2-amino-5-chlorophenyl)-1H-benzimidazole, C13H10ClN3
Authors of publication	Yue Wang; Li Li Di; Guo Wu Lin; Tao Lu
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2010
Journal volume	225
Journal issue	3
Pages of publication	457
a	8.685 ± 0.0017 Å
b	6.648 ± 0.0013 Å
c	19.264 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1112.3 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0623
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.124
Weighted residual factors for all reflections included in the refinement	0.1492
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
202018 (current)	2017-10-14	cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	8102726.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	8102726.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102726.cif
13465	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102726 via cif-deposit CGI script.	8102726.cif