Crystallography Open Database

Information card for entry 4506458

Preview

Coordinates	4506458.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2:1 complex of pyrogallol and nicotinamide
Formula	C18 H18 N2 O7
Calculated formula	C18 H18 N2 O7
SMILES	c1(c(c(ccc1)O)O)O.c1(c(c(ccc1)O)O)O.c1(cnccc1)C(=O)N
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	11.286 ± 0.0013 Å
b	19.551 ± 0.002 Å
c	7.8342 ± 0.0009 Å
α	90°
β	108.082 ± 0.002°
γ	90°
Cell volume	1643.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0604
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.101
Weighted residual factors for all reflections included in the refinement	0.1073
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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.	4506458.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506458.cif
66182	2012-09-09	cif/ Adding structures of 4506458 via cif-deposit CGI script.	4506458.cif