Crystallography Open Database

Information card for entry 4508174

Preview

Coordinates	4508174.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 Br N3 O4 S
Calculated formula	C12 H10 Br N3 O4 S
SMILES	Brc1c(NS(=O)(=O)c2ccc(N)cc2)ccc(N(=O)=O)c1
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	14.74 ± 0.004 Å
b	5.845 ± 0.003 Å
c	16.093 ± 0.005 Å
α	90°
β	92.37 ± 0.02°
γ	90°
Cell volume	1385.3 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.091
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.0983
Goodness-of-fit parameter for all reflections included in the refinement	0.962
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
179617 (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 4/50/81.	4508174.cif
88889	2013-10-09	cif/ Adding structures of 4508174 via cif-deposit CGI script.	4508174.cif