Crystallography Open Database

Information card for entry 1558809

Preview

Coordinates	1558809.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C105 H105 Cd2 F12 N15 O12 S10
Calculated formula	C105 H105 Cd2 F12 N15 O12 S10
SMILES	[Cd]123456[N]7CCC[N]86CCC[N]3=Cc3[n]2cc(c2sc(c(C6=C(c9cc(sc9C)c9ccc%10[n]([Cd]%11%12%13%14%15[n]%16cc(C%17=CC%18=C%19C(=C%20C=C(S[C@]%20([C@@]%18(S%17)C)C)c%17ccc([n]1c%17)C=7)CCC%19)ccc%16C=[N]%11CCC[N]%15(CCC[N]%12=C%10)CCC[N]%14=Cc1[n]%13cc(c7sc(c(C%10=C(c%11cc(sc%11C)c%11ccc([n]5c%11)C=[N]4CCC8)CCC%10)c7)C)cc1)c9)CCC6)c2)C)cc3.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.N#CC.[Cd]123456[N]7CCC[N]86CCC[N]3=Cc3[n]2cc(c2sc(c(C6=C(c9cc(sc9C)c9ccc%10[n]([Cd]%11%12%13%14%15[n]%16cc(C%17=CC%18=C%19C(=C%20C=C(S[C@@]%20([C@]%18(S%17)C)C)c%17ccc([n]1c%17)C=7)CCC%19)ccc%16C=[N]%11CCC[N]%15(CCC[N]%12=C%10)CCC[N]%14=Cc1[n]%13cc(c7sc(c(C%10=C(c%11cc(sc%11C)c%11ccc([n]5c%11)C=[N]4CCC8)CCC%10)c7)C)cc1)c9)CCC6)c2)C)cc3.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.N#CC
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	17.6556 ± 0.0011 Å
b	18.0529 ± 0.0012 Å
c	19.857 ± 0.002 Å
α	78.743 ± 0.008°
β	75.912 ± 0.008°
γ	79.512 ± 0.005°
Cell volume	5960.2 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2064
Residual factor for significantly intense reflections	0.1205
Weighted residual factors for significantly intense reflections	0.2045
Weighted residual factors for all reflections included in the refinement	0.2296
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	1558809.cif