Crystallography Open Database

Information card for entry 4500188

Preview

Coordinates	4500188.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H11 N3 O2 S
Calculated formula	C13 H11 N3 O2 S
SMILES	S(=O)(=O)(Nc1ccc(cc1)C#N)c1ccc(N)cc1
Title of publication	Sulfonamide Molecular Crystals: Thermodynamic and Structural Aspects
Authors of publication	Perlovich, German L.; Ryzhakov, Alex M.; Tkachev, Valery V.; Hansen, Lars Kr.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	4
Pages of publication	1067
a	26.764 ± 0.006 Å
b	24.756 ± 0.005 Å
c	8.0027 ± 0.0017 Å
α	90°
β	100.543 ± 0.004°
γ	90°
Cell volume	5212.8 ± 1.9 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.0626
Weighted residual factors for all reflections included in the refinement	0.067
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	4500188.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500188.cif
34395	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500188 via cif-deposit CGI script.	4500188.cif