Crystallography Open Database

Information card for entry 7240547

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Structure parameters

Common name	2-(2-Bromophenyl)-1H-benzimidazole
Chemical name	2-(2-Bromophenyl)-1H-benzimidazole
Formula	C13 H9 Br N2
Calculated formula	C13 H9 Br N2
SMILES	Brc1c(c2nc3c([nH]2)cccc3)cccc1
Title of publication	Methods for easy recognition of isostructurality - Lab Jack-like crystal structures of halogenated 2-phenylbenzimidazoles
Authors of publication	Bombicz, Petra Alexandra; May, Nóra Veronika; Fegyverneki, Daniel; Saranchimeg, Avirmed; Bereczki, Laura
Journal of publication	CrystEngComm
Year of publication	2020
a	7.007 ± 0.003 Å
b	9.936 ± 0.003 Å
c	32.745 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2279.8 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0692
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1377
Weighted residual factors for all reflections included in the refinement	0.1418
Goodness-of-fit parameter for all reflections included in the refinement	1.169
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240547.cif
252159	2020-05-19	cif/ Adding structures of 7240546, 7240547, 7240548, 7240549 via cif-deposit CGI script.	7240547.cif