Crystallography Open Database

Information card for entry 7215295

Preview

Coordinates	7215295.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-(1-H-imidaozol-1-yl)benzoic Acid
Formula	C10 H11 Cl N2 O3
Calculated formula	C10 H9 Cl N2 O3
SMILES	[Cl-].OC(=O)c1ccc([n+]2c[nH]cc2)cc1.O
Title of publication	Acentric and chiral four-connected metal‒organic frameworks based on the racemic binaphthol-like chiral ligand of 4-(1-H(or methyl)-imidaozol-1-yl)benzoic acid
Authors of publication	Cui, Ke-Hui; Yao, Shi-Yan; Li, Hai-Qin; Li, Yan-Tao; Zhao, Hai-Ping; Jiang, Chun-Jie; Tian, Yun-Qi
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	10
Pages of publication	3432
a	7.2013 ± 0.0016 Å
b	7.3815 ± 0.0016 Å
c	11.328 ± 0.002 Å
α	77.121 ± 0.003°
β	77.612 ± 0.002°
γ	75.969 ± 0.003°
Cell volume	561.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0925
Residual factor for significantly intense reflections	0.0731
Weighted residual factors for significantly intense reflections	0.2171
Weighted residual factors for all reflections included in the refinement	0.2427
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
180483 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/52.	7215295.cif
111909	2014-04-28	cif/ Adding structures of 7215295, 7215296, 7215297, 7215298, 7215299, 7215300, 7215301, 7215302 via cif-deposit CGI script.	7215295.cif