Crystallography Open Database

Information card for entry 1519276

1519275 << 1519276 >> 1519277

Preview

Coordinates	1519276.cif

Structure parameters

Formula	C21 H20 O5 S3
Calculated formula	C21 H20 O5 S3
SMILES	S=C1SC(=C(S1)C(c1c(OC)cc(OC)cc1)c1c(OC)cc(OC)cc1)C=O
Title of publication	4-Formyl-5-bis(2,4-dimethoxyphenyl)methyl-1,3-dithiole-2-thione
Authors of publication	Hursthouse, Michael B.; Coles, Simon J.; Skabara, P. J.; Khan, T.
Journal of publication	Crystal Structure Report Archive
Year of publication	2000
Pages of publication	105
a	12.732 ± 0.003 Å
b	13.131 ± 0.003 Å
c	13.04 ± 0.003 Å
α	90°
β	96.88 ± 0.03°
γ	90°
Cell volume	2164.4 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1006
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.122
Weighted residual factors for all reflections included in the refinement	0.1432
Goodness-of-fit parameter for all reflections included in the refinement	0.991
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
176729 (current)	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.	1519276.cif
135626	2015-05-06	cif/ Adding structures of 1519276 via cif-deposit CGI script.	1519276.cif