Crystallography Open Database

Information card for entry 4501676

Preview

Coordinates	4501676.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3,4-Dihydroxybenzoicacid
Chemical name	3,4-Dihydroxybenzoicacid
Formula	C7 H6 O4
Calculated formula	C7 H6 O4
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	6.88 ± 0.0008 Å
b	8.5444 ± 0.001 Å
c	17.549 ± 0.002 Å
α	77.982 ± 0.003°
β	85.21 ± 0.002°
γ	85.581 ± 0.002°
Cell volume	1003.6 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1715
Residual factor for significantly intense reflections	0.082
Weighted residual factors for significantly intense reflections	0.1582
Weighted residual factors for all reflections included in the refinement	0.2034
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4501676.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501676.cif
36023	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501676 via cif-deposit CGI script.	4501676.cif