Crystallography Open Database

Information card for entry 4501673

Preview

Coordinates	4501673.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3,5-Dihydroxybenzoicacid
Chemical name	3,5-Dihydroxybenzoicacid
Formula	C7 H6 O4
Calculated formula	C7 H6 O4
SMILES	Oc1cc(O)cc(c1)C(=O)O
Title of publication	Polymorphism in Isomeric Dihydroxybenzoic Acids
Authors of publication	Sarma, Bipul; Sanphui, Palash; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	5
Pages of publication	2388
a	14.101 ± 0.002 Å
b	22.433 ± 0.004 Å
c	14.161 ± 0.002 Å
α	90°
β	116.77 ± 0.002°
γ	90°
Cell volume	3999.4 ± 1.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1397
Residual factor for significantly intense reflections	0.0964
Weighted residual factors for significantly intense reflections	0.217
Weighted residual factors for all reflections included in the refinement	0.2406
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
179547 (current)	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 4/50/16.	4501673.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501673.cif
36020	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501673 via cif-deposit CGI script.	4501673.cif