Crystallography Open Database

Information card for entry 4500189

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Structure parameters

Formula	C12 H11 N O2 S
Calculated formula	C12 H11 N O2 S
SMILES	S(=O)(=O)(Nc1ccccc1)c1ccccc1
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	8.8551 ± 0.0019 Å
b	8.8551 ± 0.0019 Å
c	30.282 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	2374.5 ± 0.9 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for all reflections included in the refinement	0.0537
Goodness-of-fit parameter for all reflections included in the refinement	1.135
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4500189.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4500189.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500189.cif
34396	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500189 via cif-deposit CGI script.	4500189.cif