Information card for entry 7038309

Structure parameters

• Formula: C27 H37 Bi2 Cl6 N12 S6
• Calculated formula: C27 H36.5 Bi2 Cl6 N12 S6
• SMILES: [Bi]1([S]=c2n(Cn3c(=[S]1)n(C)cc3)ccn2C)(Cl)(Cl)(Cl)Cl.[Bi]12([S]=c3n(ccn3C)Cn3c(=[S]1)n(C)cc3)(Cl)([S]=c1n(Cn3c(=[S]2)n(cc3)C)ccn1C)Cl
• 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: 27.2866 ± 0.0011 Å
• b: 27.1101 ± 0.0006 Å
• c: 29.9547 ± 0.0011 Å
• α: 90°
• β: 117.194 ± 0.005°
• γ: 90°
• Cell volume: 19709.4 ± 1.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0217
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No