Information card for entry 4127004

Structure parameters

• Chemical name: [5,8,11,14,17-Penta(tert-butyl)hexa-peri- hexabenzocoronen-2-yl]diphenylphosphine borane
• Formula: C76 H72 B Cl6 P
• Calculated formula: C76 H72 B Cl6 P
• Title of publication: Superphenylphosphines: Nanographene-based Ligands That Control Coordination Geometry and Drive Supramolecular Assembly.
• Authors of publication: Smith, Jordan Neale; Hook, James M.; Lucas, Nigel T.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 17.8443 ± 0.0002 Å
• b: 17.9356 ± 0.0002 Å
• c: 20.623 ± 0.0003 Å
• α: 90°
• β: 102.056 ± 0.001°
• γ: 90°
• Cell volume: 6454.78 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0768
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.2065
• Weighted residual factors for all reflections included in the refinement: 0.2124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No