Crystallography Open Database

Information card for entry 1519730

1519729 << 1519730 >> 1519731

Preview

Coordinates	1519730.cif
External links	PubChem

Structure parameters

Formula	C17 H12 N2 O4 S5
Calculated formula	C17 H12 N2 O4 S5
SMILES	S=C1SC(SCc2cccc(N(=O)=O)c2)=C(S1)SCc1cccc(N(=O)=O)c1
Title of publication	C17H12N2O4S5
Authors of publication	Skabara, Peter J.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2004
Pages of publication	1004
a	24.1967 ± 0.0016 Å
b	10.5977 ± 0.0007 Å
c	7.5551 ± 0.0004 Å
α	90°
β	95.146 ± 0.003°
γ	90°
Cell volume	1929.5 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0629
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.1015
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	1519730.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519730.cif
136949	2015-05-19	cif/ Adding structures of 1519730 via cif-deposit CGI script.	1519730.cif