Crystallography Open Database

Information card for entry 4500187

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Structure parameters

Formula	C12 H11 N3 O4 S
Calculated formula	C12 H11 N3 O4 S
SMILES	S(=O)(=O)(Nc1ccc(N(=O)=O)cc1)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	5.7526 ± 0.0011 Å
b	15.465 ± 0.003 Å
c	30.087 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	2676.7 ± 0.9 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for all reflections included in the refinement	0.0692
Goodness-of-fit parameter for all reflections included in the refinement	1.149
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.	4500187.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.	4500187.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500187.cif
34394	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500187 via cif-deposit CGI script.	4500187.cif