Information card for entry 4068551

Structure parameters

• Formula: C56 H66 Bi2 Br4
• Calculated formula: C56 H66 Bi2 Br4
• SMILES: c1(c2c(C)cc(cc2C)C)c([Bi](Br)Br)c(cc(c1)C(C)(C)C)c1c(cc(cc1C)C)C
• Title of publication: Novel Sterically Congested Monoorganobismuth(III) Compounds: Synthesis, Structure, and Bismuth−Arene π Interaction in ArBiXY (X, Y = Br, I, OH, 2,6-Mes2-4-t-Bu-C6H2PHO2)
• Authors of publication: Breunig, Hans J.; Haddad, Nawja; Lork, Enno; Mehring, Michael; Mügge, Clemens; Nolde, Christof; Raţ, Ciprian I.; Schürmann, Markus
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 4
• Pages of publication: 1202
• a: 8.9597 ± 0.0003 Å
• b: 11.1881 ± 0.0003 Å
• c: 14.1175 ± 0.0006 Å
• α: 92.1152 ± 0.0012°
• β: 95.2567 ± 0.0013°
• γ: 106.542 ± 0.0014°
• Cell volume: 1347.95 ± 0.08 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No