Information card for entry 7038305

Structure parameters

• Formula: C96 H108 Bi9 F45 N36 O53 S33
• Calculated formula: C96 H108 Bi9 F45 N36 O53 S33
• SMILES: C12N(C=CN1CN1C(=[S][Bi]34([S]=2)([S]=C2N(C)C=CN2CN2C(N(C=C2)C)=[S]3)[S]=C2N(CN3C(=[S]4)N(C)C=C3)C=CN2C)n(cc1)C)C.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].[O]12[Bi]34[O]5[Bi]67[O]8[Bi]9%10[O]7[Bi]1([O]36)[O]%10[Bi]12[O]9[Bi]58[O]41.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C12N(C=CN1CN1C(=[S][Bi]34([S]=2)([S]=C2N(C)C=CN2CN2C(N(C=C2)C)=[S]3)[S]=C2N(CN3C(=[S]4)N(C)C=C3)C=CN2C)N(C=C1)C)C.C12N(C=CN1CN1C(=[S][Bi]34([S]=2)([S]=C2N(C)C=CN2CN2C(N(C=C2)C)=[S]3)[S]=C2N(CN3C(=[S]4)N(C)C=C3)C=CN2C)N(C=C1)C)C.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(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)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Bismuth(III)dichalcogenones as Highly Active Catalysts in Multiple C-C Bond Formation Reactions
• Authors of publication: Katam, Srinivas; Arruri, Sathyanarayana; Chatla, Naga Babu; Ganesan, Prabusankar
• Journal of publication: Dalton Trans.
• Year of publication: 2016
• a: 30.7421 ± 0.0007 Å
• b: 30.7421 ± 0.0007 Å
• c: 70.888 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 58019 ± 2 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0456
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No