Crystallography Open Database

Information card for entry 7112521

Preview

Coordinates	7112521.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H20 N2 O2 S3
Calculated formula	C28 H20 N2 O2 S3
SMILES	c12ccccc1C(=C(c1c(C)sc(c3ccccc3)n1)S2(=O)=O)c1c(C)sc(c2ccccc2)n1
Title of publication	A novel gated photochromic reactivity controlled by complexation/dissociation with BF3.
Authors of publication	Wu, Yue; Chen, Shangjun; Yang, Yuheng; Zhang, Qiong; Xie, Yongshu; Tian, He; Zhu, Weihong
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2012
Journal volume	48
Journal issue	4
Pages of publication	528 - 530
a	14.2273 ± 0.0013 Å
b	13.0726 ± 0.0012 Å
c	14.5059 ± 0.0013 Å
α	90°
β	109.866 ± 0.002°
γ	90°
Cell volume	2537.4 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0579
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.142
Weighted residual factors for all reflections included in the refinement	0.1724
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
180239 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/25.	7112521.cif
110796	2014-04-20	cif/ Adding structures of 7112521 via cif-deposit CGI script.	7112521.cif