Crystallography Open Database

Information card for entry 2207659

2207658 << 2207659 >> 2207660

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Structure parameters

Chemical name	Benzimidazolium 3-carboxy-phenoxyacetate
Formula	C16 H14 N2 O5
Calculated formula	C16 H14 N2 O5
SMILES	[O-]C(=O)COc1ccc(cc1)C(=O)O.[nH]1c[nH+]c2ccccc12
Title of publication	Benzimidazolium 4-carboxyphenoxyacetate
Authors of publication	Zhang, Xian-Fa; Gao, Shan; Huo, Li-Hua; Zhao, Jing-Gui
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	12
Pages of publication	o3958 - o3960
a	7.2371 ± 0.0014 Å
b	9.5895 ± 0.0019 Å
c	11.633 ± 0.002 Å
α	75.8 ± 0.03°
β	75.5 ± 0.03°
γ	72.69 ± 0.03°
Cell volume	733.4 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0734
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.119
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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