Crystallography Open Database

Information card for entry 7053271

Preview

Coordinates	7053271.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,5-dihydroxybenzoic acid
Formula	C7 H6 O4
Calculated formula	C7 H6 O4
SMILES	c1(c(O)ccc(O)c1)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	5.6215 ± 0.0006 Å
b	4.8939 ± 0.0006 Å
c	23.492 ± 0.002 Å
α	90°
β	92.76 ± 0.006°
γ	90°
Cell volume	645.54 ± 0.12 Å³
Cell temperature	250 ± 2 K
Ambient diffraction temperature	250 ± 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	0.1685
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for all reflections included in the refinement	0.1744
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
180086 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/32.	7053271.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.	7053271.cif