Crystallography Open Database

Information card for entry 4508226

Preview

Coordinates	4508226.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,3,5-trihydroxybenzene
Formula	C6 H6 O3
Calculated formula	C6 H6 O3
SMILES	Oc1c(O)c(O)ccc1
Title of publication	Absorbing a Little Water: The Structural, Thermodynamic, and Kinetic Relationship between Pyrogallol and Its Tetarto-Hydrate.
Authors of publication	Braun, Doris E.; Bhardwaj, Rajni M.; Arlin, Jean-Baptiste; Florence, Alastair J.; Kahlenberg, Volker; Griesser, Ulrich J.; Tocher, Derek A.; Price, Sarah L.
Journal of publication	Crystal growth & design
Year of publication	2013
Journal volume	13
Journal issue	9
Pages of publication	4071 - 4083
a	12.1207 ± 0.0006 Å
b	3.80651 ± 0.00013 Å
c	13.1647 ± 0.0006 Å
α	90°
β	115.478 ± 0.006°
γ	90°
Cell volume	548.32 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0445
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.08
Weighted residual factors for all reflections included in the refinement	0.0845
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
179618 (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 4/50/82.	4508226.cif
88951	2013-10-09	cif/ Adding structures of 4508226 via cif-deposit CGI script.	4508226.cif