Crystallography Open Database

Information card for entry 4500186

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Structure parameters

Formula	C12 H10 N2 O4 S
Calculated formula	C12 H10 N2 O4 S
SMILES	S(=O)(=O)(Nc1ccc(N(=O)=O)cc1)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	12.751 ± 0.0019 Å
b	8.482 ± 0.0017 Å
c	11.579 ± 0.0012 Å
α	90°
β	99.45 ± 0.019°
γ	90°
Cell volume	1235.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.072
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.1031
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71073 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.	4500186.cif
179532	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/01.	4500186.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500186.cif
34393	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500186 via cif-deposit CGI script.	4500186.cif