Crystallography Open Database

Information card for entry 7202241

7202240 << 7202241 >> 7202242

Preview

Coordinates	7202241.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H9 N3 O2 S2
Calculated formula	C9 H9 N3 O2 S2
SMILES	S(=O)(=O)(/N=C1\SC=CN1)c1ccc(N)cc1
Title of publication	Packing similarity in polymorphs of sulfathiazole
Authors of publication	Gelbrich, Thomas; Hughes, David S.; Hursthouse, Michael B.; Threlfall, Terence L.
Journal of publication	CrystEngComm
Year of publication	2008
Journal volume	10
Journal issue	10
Pages of publication	1328
a	17.448 ± 0.003 Å
b	8.498 ± 0.002 Å
c	15.511 ± 0.003 Å
α	90°
β	112.81 ± 0.03°
γ	90°
Cell volume	2120 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1024
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.1072
Goodness-of-fit parameter for all reflections included in the refinement	0.93
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
180353 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/22.	7202241.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7202241.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7202241.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7202241.cif