Crystallography Open Database

Information card for entry 4506459

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Coordinates	4506459.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3:5 complex of pyrogallol and quinoline
Formula	C63 H53 N5 O9
Calculated formula	C63 H53 N5 O9
SMILES	c1(c(c(ccc1)O)O)O.c1(c(c(ccc1)O)O)O.c1(c(c(ccc1)O)O)O.c1ccc2ccccc2n1.c1ccc2ccccc2n1.c1ccc2ccccc2n1.c1ccc2ccccc2n1.c1ccc2ccccc2n1
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	8.0271 ± 0.0016 Å
b	16.182 ± 0.003 Å
c	20.306 ± 0.004 Å
α	74.727 ± 0.003°
β	86.151 ± 0.004°
γ	85.632 ± 0.004°
Cell volume	2534.1 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1765
Residual factor for significantly intense reflections	0.1158
Weighted residual factors for significantly intense reflections	0.2072
Weighted residual factors for all reflections included in the refinement	0.2313
Goodness-of-fit parameter for all reflections included in the refinement	1.127
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
179600 (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 4/50/64.	4506459.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506459.cif
66183	2012-09-09	cif/ Adding structures of 4506459 via cif-deposit CGI script.	4506459.cif