Information card for entry 4310177

Structure parameters

• Formula: C84 H118 Co2 F6 N10 O12 S2
• Calculated formula: C84 H118 Co2 F6 N10 O12 S2
• SMILES: c12c3cc(cc1C=[N]1c4ccccc4[N]4=Cc5cc(cc6c5O[Co]514([NH2]CCCCCCCCC[NH2][Co]147([N](=Cc8c(c(cc(c8)C(C)(C)C)C6)O4)c4ccccc4[N]1=Cc1cc(cc(C3)c1O7)C(C)(C)C)[NH2]CCCCCCCCC[NH2]5)O2)C(C)(C)C)C(C)(C)C.FC(F)(F)S(=O)(=O)[O-].N(C)(C)C=O.FC(F)(F)S(=O)(=O)[O-].N(C)(C)C=O
• Title of publication: Redox-Switchable Molecular Containers Consisting of Dicobalt Complexes
• Authors of publication: Hisashi Shimakoshi; Hiroki Takemoto; Isao Aritome; Yoshio Hisaeda
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 9134 - 9136
• a: 11.515 ± 0.0013 Å
• b: 14.0098 ± 0.0016 Å
• c: 15.6716 ± 0.0018 Å
• α: 65.817 ± 0.002°
• β: 72.985 ± 0.002°
• γ: 89.584 ± 0.003°
• Cell volume: 2186.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1099
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1895
• Weighted residual factors for all reflections included in the refinement: 0.2136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No