Crystallography Open Database

Information card for entry 1519553

1519552 << 1519553 >> 1519554

Preview

Coordinates	1519553.cif

Structure parameters

Formula	C7 H6 O4 S3
Calculated formula	C7 H6 O4 S3
SMILES	C1(=S)SC(C(=O)OC)=C(C(=O)OC)S1
Title of publication	C7H6O4S3
Authors of publication	Bricklebank, Neil; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	902
a	13.1537 ± 0.0007 Å
b	9.3992 ± 0.0004 Å
c	8.0242 ± 0.0003 Å
α	90°
β	103.221 ± 0.002°
γ	90°
Cell volume	965.77 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.0309
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0709
Weighted residual factors for all reflections included in the refinement	0.0728
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
176428 (current)	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.	1519553.cif
136154	2015-05-13	cif/ Adding structures of 1519553 via cif-deposit CGI script.	1519553.cif