Information card for entry 4064553

Structure parameters

• Formula: C58 H91 Bi8 Cl19 O2
• Calculated formula: C58 H91 Bi8 Cl19 O2
• SMILES: [Bi]12345678([Cl]9[Bi]%10%11%12%13%14%15([Cl]%16%174[Bi]4%18%19%20%219([Cl]1[Bi]19%22%23%24%16([Cl]2)([Cl]([Bi]2%16%25%26%17([Cl]3)([Cl]%11)[c]3([c]2([c]%16([c]%25([c]%263C)C)C)C)C)[Bi]([Cl]41)(Cl)(Cl)Cl)[c]1([c]%24([c]%23([c]%22([c]91C)C)C)C)C)([Cl]%10)[c]1([c]%18([c]%19([c]%20([c]%211C)C)C)C)C)[c]1([c]%12([c]%13([c]%14([c]%151C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.[Bi]([Cl][Bi](Cl)(Cl)(Cl)[O]1CCCC1)(Cl)(Cl)(Cl)[O]1CCCC1
• Title of publication: Molecular Assemblies Based on Cp*BiX2Units (X = Cl, Br, I): An Experimental and Computational Study
• Authors of publication: Monakhov, Kirill Yu.; Zessin, Thomas; Linti, Gerald
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 10
• Pages of publication: 2844
• a: 26.092 ± 0.005 Å
• b: 12.313 ± 0.003 Å
• c: 28.282 ± 0.006 Å
• α: 90°
• β: 91.95 ± 0.03°
• γ: 90°
• Cell volume: 9081 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No