Crystallography Open Database

Information card for entry 1519248

1519247 << 1519248 >> 1519249

Preview

Coordinates	1519248.cif

Structure parameters

Formula	C9 H8 N2 O2 S2
Calculated formula	C9 H8 N2 O2 S2
SMILES	S(=O)(=O)(c1ccccc1)N=C1SC=CN1
Title of publication	2-Benzenesulfonylamino-3H-thiazol-1-ylium
Authors of publication	Coles, Simon J.; Hursthouse, Michael B.; Mayer, Thomas A.; Threlfall, Terry L.
Journal of publication	Crystal Structure Report Archive
Year of publication	2000
Pages of publication	191
a	5.5166 ± 0.0011 Å
b	8.7652 ± 0.0018 Å
c	20.695 ± 0.004 Å
α	90°
β	96.25 ± 0.03°
γ	90°
Cell volume	994.7 ± 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0711
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0988
Weighted residual factors for all reflections included in the refinement	0.1113
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519248.cif
135589	2015-05-06	cif/ Adding structures of 1519248 via cif-deposit CGI script.	1519248.cif