Crystallography Open Database

Information card for entry 1558813

Preview

Coordinates	1558813.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C-PADTE
Formula	C27 H22 N2 O2 S2
Calculated formula	C27 H22 N2 O2 S2
Title of publication	Coordinative-to-Covalent Transformation, Isomerization Dynamics, and Logic Gate Application of Dithienylethene Based Photochromic Cages
Authors of publication	Zhang, Jianhua; Wang, Hai-Ping; Zhang, Lu-Yin; Wei, Shi-Chao; Wei, Zhang-Wen; Pan, Mei; Su, Cheng-Yong
Journal of publication	Chemical Science
Year of publication	2020
a	22.315 ± 0.0013 Å
b	12.4269 ± 0.0005 Å
c	8.2043 ± 0.0005 Å
α	90°
β	92.884 ± 0.005°
γ	90°
Cell volume	2272.2 ± 0.2 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0819
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.1505
Weighted residual factors for all reflections included in the refinement	0.1658
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
255150 (current)	2020-08-07	cif/ Adding structures of 1558808, 1558809, 1558810, 1558811, 1558812, 1558813, 1558814 via cif-deposit CGI script.	1558813.cif