Crystallography Open Database

Information card for entry 4506454

Preview

Coordinates	4506454.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Pyrogallol 0.25 hydrate
Formula	C12 H13 O6.5
Calculated formula	C12 H13 O6.5
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	24.5039 ± 0.0012 Å
b	24.5039 ± 0.0012 Å
c	3.7849 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2272.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	86
Hermann-Mauguin space group symbol	P 42/n :2
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.0808
Residual factor for significantly intense reflections	0.0788
Weighted residual factors for significantly intense reflections	0.1512
Weighted residual factors for all reflections included in the refinement	0.1522
Goodness-of-fit parameter for all reflections included in the refinement	1.335
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4506454.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506454.cif
66178	2012-09-09	cif/ Adding structures of 4506454 via cif-deposit CGI script.	4506454.cif