Crystallography Open Database

Information card for entry 1519236

1519235 << 1519236 >> 1519237

Preview

Coordinates	1519236.cif

Structure parameters

Formula	C19 H16 O3 S3
Calculated formula	C19 H16 O3 S3
SMILES	C1(=S)SC2=C([C@@H](c3ccccc3OC)O[C@@H]2c2ccccc2OC)S1.C1(=S)SC2=C([C@H](c3ccccc3OC)O[C@H]2c2ccccc2OC)S1
Title of publication	2,4-bis(2-Methoxyphenyl)-3-oxa-6,8-dioxabicyclo(3.3.0)oct-1(5)en-7-thione
Authors of publication	Khan, T.; Hursthouse, Michael B.; Coles, Simon J.; Skabara, P. J.
Journal of publication	Crystal Structure Report Archive
Year of publication	2000
Pages of publication	102
a	10.349 ± 0.002 Å
b	12.081 ± 0.002 Å
c	15.099 ± 0.003 Å
α	91 ± 0.03°
β	103.07 ± 0.03°
γ	90.72 ± 0.03°
Cell volume	1838.3 ± 0.6 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	0.0651
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	1519236.cif
135556	2015-05-05	cif/ Adding structures of 1519236 via cif-deposit CGI script.	1519236.cif