Crystallography Open Database

Information card for entry 4508171

Preview

Coordinates	4508171.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H9 Br2 N O2 S
Calculated formula	C12 H9 Br2 N O2 S
SMILES	Brc1c(NS(=O)(=O)c2ccccc2)cc(Br)cc1
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	8.0686 ± 0.0015 Å
b	8.5141 ± 0.0014 Å
c	10.573 ± 0.002 Å
α	78.513 ± 0.013°
β	83.589 ± 0.013°
γ	71.11 ± 0.012°
Cell volume	672.6 ± 0.2 Å³
Cell temperature	293.1 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.036
Weighted residual factors for all reflections included in the refinement	0.0464
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	4508171.cif
88883	2013-10-09	cif/ Adding structures of 4508171 via cif-deposit CGI script.	4508171.cif