Crystallography Open Database

Information card for entry 4506453

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Structure parameters

Chemical name	pyrogallol
Formula	C6 H6 O3
Calculated formula	C6 H6 O3
SMILES	c1(c(c(ccc1)O)O)O
Title of publication	Crystal Structures of Pyrogallol, Its Hydrate, and Stable MultipleZ′ Cocrystals with N-Heterocycles Containing Metastable Conformers of Pyrogallol
Authors of publication	Thakuria, Ranjit; Cherukuvada, Suryanarayan; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	8
Pages of publication	3944
a	12.1144 ± 0.0011 Å
b	3.7765 ± 0.0003 Å
c	13.1365 ± 0.0012 Å
α	90°
β	115.484 ± 0.001°
γ	90°
Cell volume	542.52 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0392
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4506453.cif
179600	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 4/50/64.	4506453.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506453.cif
66177	2012-09-09	cif/ Adding structures of 4506453 via cif-deposit CGI script.	4506453.cif