Crystallography Open Database

Information card for entry 7222376

Preview

Coordinates	7222376.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 O2 S3
Calculated formula	C20 H18 O2 S3
SMILES	S1(=O)(=O)c2ccccc2C(=C1c1c(sc(c1)C)C)c1cc(sc1C)C
Title of publication	Substitution effect on photochromic properties of benzo[b]thiophene-1,1-dioxide based diarylethenes
Authors of publication	Chen, Shangjun; Li, Wenlong; Li, Xin; Zhu, Weihong
Journal of publication	RSC Adv.
Year of publication	2015
a	9.244 ± 0.0011 Å
b	21.127 ± 0.003 Å
c	10.5457 ± 0.0012 Å
α	90°
β	114.69 ± 0.002°
γ	90°
Cell volume	1871.3 ± 0.4 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	0.0915
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for significantly intense reflections	0.1267
Weighted residual factors for all reflections included in the refinement	0.1395
Goodness-of-fit parameter for all reflections included in the refinement	0.973
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
176428 (current)	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.	7222376.cif
159085	2015-10-01	cif/ Adding structures of 7222376, 7222377, 7222378 via cif-deposit CGI script.	7222376.cif