Crystallography Open Database

Information card for entry 4508048

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Structure parameters

Formula	C7 H6 O3
Calculated formula	C7 H6 O3
SMILES	C(=O)(c1cccc(c1)O)O
Title of publication	Monotropic Transition Mechanism ofm-Hydroxybenzoic Acid Investigated by Temperature-Resolved Second Harmonic Generation
Authors of publication	Clevers, Simon; Simon, Florent; Sanselme, Morgane; Dupray, Valerie; Coquerel, Gerard
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	8
Pages of publication	3697
a	20.085 ± 0.002 Å
b	3.7591 ± 0.0004 Å
c	8.2934 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	626.16 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0332
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.0871
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4508048.cif
179616	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/80.	4508048.cif
87790	2013-08-27	cif/ Adding structures of 4508048 via cif-deposit CGI script.	4508048.cif