Crystallography Open Database

Information card for entry 7053274

Preview

Coordinates	7053274.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2,4-Dihydroxybenzoic acid
Formula	C7 H6 O4
Calculated formula	C7 H6 O4
SMILES	c1(c(O)cc(O)cc1)C(=O)O
Title of publication	Stability and cooperativity of hydrogen bonds in dihydroxybenzoic acids
Authors of publication	Adam, Martin S.; Gutmann, Matthias J.; Leech, Charlotte K.; Middlemiss, Derek S.; Parkin, Andrew; Thomas, Lynne H.; Wilson, Chick C.
Journal of publication	New Journal of Chemistry
Year of publication	2010
Journal volume	34
Journal issue	1
Pages of publication	85
a	3.656 ± 0.002 Å
b	22.329 ± 0.011 Å
c	8.009 ± 0.004 Å
α	90°
β	99.76 ± 0.04°
γ	90°
Cell volume	644.4 ± 0.6 Å³
Cell temperature	20 ± 2 K
Ambient diffraction temperature	20 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0789
Residual factor for significantly intense reflections	0.0789
Weighted residual factors for significantly intense reflections	0.2129
Weighted residual factors for all reflections included in the refinement	0.2129
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	neutron
Diffraction radiation type	neutron
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.	7053274.cif
92971	2014-01-12	cif/ Adding structures of 7053268, 7053269, 7053270, 7053271, 7053272, 7053273, 7053274, 7053275, 7053276, 7053277, 7053278, 7053279 via cif-deposit CGI script.	7053274.cif