Information card for entry 7038312

Structure parameters

• Formula: C28 H40 Bi2 Br6 N9 S4
• Calculated formula: C28 H40 Bi2 Br6 N9 S4
• SMILES: C12N(C=CN1CN1C(N(C=C1)C(C)C)=[S][Bi]1([S]=2)(Br)([Br][Bi]2([S]=C3N(C=CN3CN3C(N(C=C3)C(C)C)=[S]2)C(C)C)(Br)([Br]1)Br)Br)C(C)C.N#CC
• 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: 19.2248 ± 0.0003 Å
• b: 19.2248 ± 0.0003 Å
• c: 12.2798 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4538.53 ± 0.15 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 138
• Hermann-Mauguin space group symbol: P 42/n c m
• Hall space group symbol: -P 4ac 2ac
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0152
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No