Crystallography Open Database

Information card for entry 1519729

1519728 << 1519729 >> 1519730

Preview

Coordinates	1519729.cif
External links	PubChem

Structure parameters

Formula	C7 H8 S3
Calculated formula	C7 H8 S3
SMILES	C1CCSc2c(csc2)S1
Title of publication	C7H8S3
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	1003
a	8.0116 ± 0.0001 Å
b	8.3409 ± 0.0001 Å
c	12.2865 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	821.03 ± 0.02 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0202
Residual factor for significantly intense reflections	0.0197
Weighted residual factors for significantly intense reflections	0.0495
Weighted residual factors for all reflections included in the refinement	0.05
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	1519729.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.	1519729.cif
136948	2015-05-19	cif/ Adding structures of 1519729 via cif-deposit CGI script.	1519729.cif