Crystallography Open Database

Information card for entry 1519265

1519264 << 1519265 >> 1519266

Preview

Coordinates	1519265.cif
External links	PubChem

Structure parameters

Formula	C13 H17 N5 O2 S2
Calculated formula	C13 H17 N5 O2 S2
SMILES	s1c(ncc1)N=S([O-])(=O)c1ccc(N)cc1.[NH+]1=C(C)NCC1
Title of publication	2-(4-Amino-benzenesulfonylamino)-3H-thiazol-1-ylium 2-Methyl-imidazolidine 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	194
a	12.179 ± 0.002 Å
b	9.6098 ± 0.0019 Å
c	13.353 ± 0.003 Å
α	90°
β	101.92 ± 0.03°
γ	90°
Cell volume	1529.1 ± 0.5 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0436
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.0917
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
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.	1519265.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.	1519265.cif
135607	2015-05-06	cif/ Adding structures of 1519265 via cif-deposit CGI script.	1519265.cif