Crystallography Open Database

Information card for entry 7208087

7208086 << 7208087 >> 7208088

Preview

Coordinates	7208087.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	benzioc acid
Formula	C7 H6 O2
Calculated formula	C7 H6 O2
Title of publication	Pressure effects on H-ordering in hydrogen bonds and interactions in benzoic acid
Authors of publication	Cai, Weizhao; Katrusiak, Andrzej
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	13
Pages of publication	4420
a	5.2959 ± 0.0008 Å
b	5.011 ± 0.0008 Å
c	21.651 ± 0.014 Å
α	90°
β	98.78 ± 0.04°
γ	90°
Cell volume	567.8 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Cell measurement pressure	640000 kPa
Number of distinct elements	3
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	0.1081
Residual factor for significantly intense reflections	0.0927
Weighted residual factors for significantly intense reflections	0.1775
Weighted residual factors for all reflections included in the refinement	0.1883
Goodness-of-fit parameter for all reflections included in the refinement	1.211
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7208087.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208087.cif
62789	2012-07-09	cif/ Adding structures of 7208087, 7208088, 7208089, 7208090, 7208091, 7208092, 7208093 via cif-deposit CGI script.	7208087.cif