Crystallography Open Database

Information card for entry 1519264

1519263 << 1519264 >> 1519265

Preview

Coordinates	1519264.cif
External links	PubChem

Structure parameters

Formula	C14 H14 N4 O2 S2
Calculated formula	C14 H14 N4 O2 S2
SMILES	S(=O)(=O)(c1ccc(N)cc1)N=C1SC=CN1.n1ccccc1
Title of publication	2-(4-Amino-benzenesulfonylamino)-3H-thiazol-1-ylium and pyridine solvate
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	184
a	8.6514 ± 0.0012 Å
b	8.6514 ± 0.0012 Å
c	20.538 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1537.2 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.0353
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.0747
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519264.cif
176729	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.	1519264.cif
135606	2015-05-06	cif/ Adding structures of 1519264 via cif-deposit CGI script.	1519264.cif