Crystallography Open Database

Information card for entry 1519516

1519515 << 1519516 >> 1519517

Preview

Coordinates	1519516.cif
External links	PubChem

Structure parameters

Formula	C7 H6 Cl I O4 S3
Calculated formula	C7 H6 Cl I O4 S3
SMILES	[I](Cl)[S]=C1SC(=C(S1)C(=O)OC)C(=O)OC
Title of publication	C7H6ClIO4S3
Authors of publication	Bricklebank, Neil; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	898
a	15.5564 ± 0.0005 Å
b	7.3261 ± 0.0002 Å
c	11.668 ± 0.0003 Å
α	90°
β	104.863 ± 0.001°
γ	90°
Cell volume	1285.28 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0384
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.087
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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.	1519516.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.	1519516.cif
136095	2015-05-12	cif/ Adding structures of 1519516 via cif-deposit CGI script.	1519516.cif