Crystallography Open Database

Information card for entry 1519257

1519256 << 1519257 >> 1519258

Preview

Coordinates	1519257.cif
External links	PubChem

Structure parameters

Formula	C10 H8 S2
Calculated formula	C10 H8 S2
SMILES	s1cc(cc1)/C=C/c1cscc1
Title of publication	C10H8S2
Authors of publication	Murphy, Patrick J.; Light, Mark E.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2000
Pages of publication	733
a	7.4172 ± 0.0004 Å
b	21.242 ± 0.0006 Å
c	5.6592 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	891.6 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0582
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1205
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	1519257.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519257.cif
135599	2015-05-06	cif/ Adding structures of 1519257 via cif-deposit CGI script.	1519257.cif