Crystallography Open Database

Information card for entry 7233831

Preview

Coordinates	7233831.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H68 N2 O12 S2
Calculated formula	C52 H68 N2 O12 S2
SMILES	N1(CCOCCOCCOCCOCCOCC1)C(=O)c1cc2c(cc1)c1c(cc(C(=O)N3CCOCCOCCOCCOCCOCC3)cc1)c(c2c1c(sc(c1)C)C)c1c(sc(c1)C)C
Title of publication	Ion-induced cycle opening of a diarylethene and its application on visual detection of Cu2+ and Hg2+ and keypad lock
Authors of publication	Junjie He; Jingxian He; Tingting Wang; Heping Zeng
Journal of publication	Journal of Materials Chemistry C
Year of publication	2014
Journal volume	2
Pages of publication	7531 - 7540
a	8.8993 ± 0.0006 Å
b	12.6608 ± 0.0011 Å
c	24.2498 ± 0.0019 Å
α	99.206 ± 0.002°
β	99.022 ± 0.002°
γ	96.96 ± 0.001°
Cell volume	2633.6 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1622
Residual factor for significantly intense reflections	0.0871
Weighted residual factors for significantly intense reflections	0.2233
Weighted residual factors for all reflections included in the refinement	0.2596
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
218261 (current)	2019-09-13	cif/ Adding structures of 7233831 via cif-deposit CGI script.	7233831.cif