Crystallography Open Database

Information card for entry 4507311

Preview

Coordinates	4507311.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	gallic acid
Chemical name	3,4,5-trihydroxybenzoic acid
Formula	C7 H6 O5
Calculated formula	C7 H6 O5
SMILES	Oc1cc(cc(O)c1O)C(=O)O
Title of publication	Complex Polymorphic System of Gallic Acid-Five Monohydrates, Three Anhydrates, and over 20 Solvates.
Authors of publication	Braun, Doris E.; Bhardwaj, Rajni M.; Florence, Alastair J.; Tocher, Derek A.; Price, Sarah L.
Journal of publication	Crystal growth & design
Year of publication	2013
Journal volume	13
Journal issue	1
Pages of publication	19 - 23
a	7.31853 ± 0.00019 Å
b	8.2536 ± 0.0002 Å
c	11.7148 ± 0.0003 Å
α	100.472 ± 0.0012°
β	90.2335 ± 0.0017°
γ	90.9844 ± 0.0017°
Cell volume	695.72 ± 0.03 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Goodness-of-fit parameter for all reflections	5.227
Method of determination	powder diffraction
Diffraction radiation wavelength	1.54056 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179609 (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 4/50/73.	4507311.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507311.cif
73908	2013-02-21	cif/ Adding structures of 4507311, 4507312, 4507313, 4507314 via cif-deposit CGI script.	4507311.cif