Crystallography Open Database

Information card for entry 1520342

1520341 << 1520342 >> 1520343

Preview

Coordinates	1520342.cif
External links	PubChem

Structure parameters

Formula	C10 H14 O3 S2
Calculated formula	C10 H14 O3 S2
SMILES	S1(=O)CCCS[C@@]1([C@@H]1OC=CC(=O)C1)C.S1(=O)CCCS[C@]1([C@H]1OC=CC(=O)C1)C
Title of publication	C10H14O3S2
Authors of publication	Coles, Simon J.; Hursthouse, Michael B.; Lamond, Steven J.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	822
a	11.738 ± 0.002 Å
b	12.134 ± 0.0009 Å
c	15.537 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2212.9 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0602
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1405
Weighted residual factors for all reflections included in the refinement	0.1412
Goodness-of-fit parameter for all reflections included in the refinement	1.161
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
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1520342.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.	1520342.cif
138345	2015-06-05	cif/ Adding structures of 1520342 via cif-deposit CGI script.	1520342.cif