Crystallography Open Database

Information card for entry 7240548

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Structure parameters

Common name	meta-bromo-benzimidazole
Chemical name	2-(3-bromophenyl)-1H-benzo[d]imidazole
Formula	C13 H9 Br N2
Calculated formula	C13 H9 Br N2
SMILES	Brc1cc(c2nc3c([nH]2)cccc3)ccc1
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	12.6755 ± 0.0016 Å
b	9.6559 ± 0.0018 Å
c	9.7645 ± 0.0015 Å
α	90°
β	111.638 ± 0.009°
γ	90°
Cell volume	1110.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1142
Residual factor for significantly intense reflections	0.0832
Weighted residual factors for significantly intense reflections	0.1344
Weighted residual factors for all reflections included in the refinement	0.1543
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
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.	7240548.cif
252159	2020-05-19	cif/ Adding structures of 7240546, 7240547, 7240548, 7240549 via cif-deposit CGI script.	7240548.cif