Crystallography Open Database

Information card for entry 2009117

2009116 << 2009117 >> 2009118

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Structure parameters

Formula	C9 H9 N3 O2 S2
Calculated formula	C9 H9 N3 O2 S2
SMILES	S(=O)(=O)(N=C1SC=CN1)c1ccc(N)cc1
Title of publication	A new polymorph of sulfathiazole
Authors of publication	Hughes, David S.; Hursthouse, Michael B.; Threlfall, Terry; Tavener, Stewart
Journal of publication	Acta Crystallographica Section C
Year of publication	1999
Journal volume	55
Journal issue	11
Pages of publication	1831 - 1833
a	10.399 ± 0.002 Å
b	15.132 ± 0.003 Å
c	14.28 ± 0.003 Å
α	90°
β	91.21 ± 0.03°
γ	90°
Cell volume	2246.6 ± 0.8 Å³
Cell temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.046
Weighted residual factors for all reflections included in the refinement	0.079
Goodness-of-fit parameter for all reflections included in the refinement	0.858
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

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