Information card for entry 1558809

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 ų
• 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 Fobs: No