Crystallography Open Database

Information card for entry 4508173

Preview

Coordinates	4508173.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 Cl N2 O3 S
Calculated formula	C13 H13 Cl N2 O3 S
SMILES	Clc1cccc(NS(=O)(=O)c2ccc(N)cc2)c1OC
Title of publication	Sulfonamide Molecular Crystals: Structure, Sublimation Thermodynamic Characteristics, Molecular Packing, Hydrogen Bonds Networks
Authors of publication	Perlovich, German L.; Ryzhakov, Alex M.; Tkachev, Valery V.; Hansen, Lars Kr.; Raevsky, Oleg A.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	9
Pages of publication	4002
a	7.5991 ± 0.0016 Å
b	13.661 ± 0.003 Å
c	27.583 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	2863.4 ± 1.1 Å³
Cell temperature	293.1 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for all reflections included in the refinement	0.0615
Goodness-of-fit parameter for all reflections included in the refinement	1.127
Diffraction radiation wavelength	0.7107 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.	4508173.cif
88887	2013-10-09	cif/ Adding structures of 4508173 via cif-deposit CGI script.	4508173.cif