Crystallography Open Database

Information card for entry 1519519

1519518 << 1519519 >> 1519520

Preview

Coordinates	1519519.cif
External links	PubChem

Structure parameters

Formula	C6 H4 O2 S3
Calculated formula	C6 H4 O2 S3
SMILES	O=C1C2=C(C(=O)S1)SCCS2
Title of publication	C6H4O2S3
Authors of publication	Skabara, Peter J.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	1002
a	5.2947 ± 0.0002 Å
b	9.153 ± 0.0004 Å
c	16.0782 ± 0.0007 Å
α	90°
β	99.48 ± 0.03°
γ	90°
Cell volume	768.55 ± 0.09 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	0.0258
Weighted residual factors for significantly intense reflections	0.0641
Weighted residual factors for all reflections included in the refinement	0.0667
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	1519519.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.	1519519.cif
136098	2015-05-12	cif/ Adding structures of 1519519 via cif-deposit CGI script.	1519519.cif