Crystallography Open Database

Information card for entry 2232139

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Structure parameters

Chemical name	4-[(1<i>H</i>-benzimidazol-1-yl)methyl]benzoic acid
Formula	C15 H12 N2 O2
Calculated formula	C15 H12 N2 O2
SMILES	OC(=O)c1ccc(Cn2c3c(nc2)cccc3)cc1
Title of publication	Orthorhombic polymorph of 4-[(1<i>H</i>-benzimidazol-1-yl)methyl]benzoic acid
Authors of publication	Kuai, Hai-Wei; Cheng, Xiao-Chun
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	11
Pages of publication	o3014
a	5.6969 ± 0.0015 Å
b	12.657 ± 0.003 Å
c	17.604 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1269.3 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0596
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0809
Weighted residual factors for all reflections included in the refinement	0.0887
Goodness-of-fit parameter for all reflections included in the refinement	0.987
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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