Information card for entry 4336424

Structure parameters

• Formula: C40 H38 B P
• Calculated formula: C40 H38 B P
• SMILES: [P]1(c2cccc3cccc(c23)[B]1(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(c1ccccc1)c1ccccc1
• Title of publication: Peri-Substituted (Ace)Naphthylphosphinoboranes. (Frustrated) Lewis Pairs
• Authors of publication: Jens Beckmann; Emanuel Hupf; Enno Lork; Stefan Mebs
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 11881 - 11888
• a: 10.073 ± 0.004 Å
• b: 27.77 ± 0.006 Å
• c: 11.379 ± 0.002 Å
• α: 90°
• β: 95.11 ± 0.02°
• γ: 90°
• Cell volume: 3170.4 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.1632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No