Crystallography Open Database

Information card for entry 4501675

Preview

Coordinates	4501675.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3,4-Dihydroxybenzoicacid monohydrate
Formula	C7 H8 O5
Calculated formula	C7 H8 O5
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	12.318 ± 0.003 Å
b	3.6448 ± 0.0009 Å
c	18.182 ± 0.003 Å
α	90°
β	112.516 ± 0.012°
γ	90°
Cell volume	754.1 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1364
Residual factor for significantly intense reflections	0.0893
Weighted residual factors for significantly intense reflections	0.183
Weighted residual factors for all reflections included in the refinement	0.2062
Goodness-of-fit parameter for all reflections included in the refinement	1.157
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.	4501675.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501675.cif
36022	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501675 via cif-deposit CGI script.	4501675.cif