Crystallography Open Database

Information card for entry 7214769

Preview

Coordinates	7214769.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 N2 O3
Calculated formula	C18 H14 N2 O3
SMILES	Oc1c(O)c(O)ccc1.n1c2c3ncccc3ccc2ccc1
Title of publication	The conformation of pyrogallol as a result of cocrystallization with N-heterocyclic bases
Authors of publication	Veidis, Mikelis V.; Orola, Liana; Mutikainen, Ilpo; Sarcevica, Inese
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	21
Pages of publication	7253
a	7.301 ± 0.0015 Å
b	16.518 ± 0.003 Å
c	24.294 ± 0.003 Å
α	90°
β	98.53 ± 0.03°
γ	90°
Cell volume	2897.4 ± 0.9 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.1105
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for all reflections	0.1087
Weighted residual factors for significantly intense reflections	0.0956
Weighted residual factors for all reflections included in the refinement	0.0928
Goodness-of-fit parameter for all reflections included in the refinement	1
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
180478 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/47.	7214769.cif
117079	2014-06-14	cif/7 Adjusting Z value and formulae for several entries	7214769.cif
110966	2014-04-20	cif/ Adding structures of 7214767, 7214768, 7214769, 7214770 via cif-deposit CGI script.	7214769.cif