Crystallography Open Database

Information card for entry 4508170

Preview

Coordinates	4508170.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H11 N3 O3 S
Calculated formula	C10 H11 N3 O3 S
SMILES	S(=O)(=O)(Nc1noc(c1)C)c1ccc(N)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	16.079 ± 0.006 Å
b	5.4807 ± 0.0019 Å
c	25.763 ± 0.009 Å
α	90°
β	96.116 ± 0.006°
γ	90°
Cell volume	2257.4 ± 1.4 Å³
Cell temperature	293.1 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for all reflections included in the refinement	0.0496
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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.	4508170.cif
88881	2013-10-09	cif/ Adding structures of 4508170 via cif-deposit CGI script.	4508170.cif