Information card for entry 1554027

Structure parameters

• Common name: triphenyl bismuth
• Formula: C18 H15 Bi
• Calculated formula: C18 H15 Bi
• SMILES: [Bi](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Importance of Relativistic Effects and Electron Correlation in Structure Factors and Electron Density of Diphenyl Mercury and Triphenyl Bismuth.
• Authors of publication: Bučinský, Lukáš; Jayatilaka, Dylan; Grabowsky, Simon
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2016
• Journal volume: 120
• Journal issue: 33
• Pages of publication: 6650 - 6669
• a: 26.5617 ± 0.0007 Å
• b: 5.7076 ± 0.0001 Å
• c: 20.2096 ± 0.0006 Å
• α: 90°
• β: 109.72 ± 0.003°
• γ: 90°
• Cell volume: 2884.16 ± 0.14 ų
• Cell temperature: 104 ± 8 K
• Ambient diffraction temperature: 104 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No