Crystallography Open Database

Information card for entry 7222377

Preview

Coordinates	7222377.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H22 O2 S3
Calculated formula	C30 H22 O2 S3
SMILES	S1(=O)(=O)c2c(cccc2)C(=C1c1cc(sc1C)c1ccccc1)c1c(sc(c1)c1ccccc1)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	9.973 ± 0.004 Å
b	12.164 ± 0.004 Å
c	21.09 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	2558.5 ± 1.6 Å³
Cell temperature	573 ± 2 K
Ambient diffraction temperature	573 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0716
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.0795
Weighted residual factors for all reflections included in the refinement	0.0906
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	7222377.cif
159085	2015-10-01	cif/ Adding structures of 7222376, 7222377, 7222378 via cif-deposit CGI script.	7222377.cif