Crystallography Open Database

Information card for entry 1519234

1519233 << 1519234 >> 1519235

Preview

Coordinates	1519234.cif
External links	PubChem

Structure parameters

Formula	C12 H4 N2 S2
Calculated formula	C12 H4 N2 S2
SMILES	s1ccc2c1c1sccc1C2=C(C#N)C#N
Title of publication	C12H4N2S2
Authors of publication	Murphy, Patrick J.; Gelbrich, Thomas; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1999
Pages of publication	806
a	3.8247 ± 0.0002 Å
b	7.8279 ± 0.0004 Å
c	17.0839 ± 0.001 Å
α	99.951 ± 0.003°
β	95.698 ± 0.003°
γ	94.805 ± 0.004°
Cell volume	498.63 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0609
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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.	1519234.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.	1519234.cif
135552	2015-05-05	cif/ Adding structures of 1519234 via cif-deposit CGI script.	1519234.cif