Information card for entry 4127002

Structure parameters

• Chemical name: Bis[5,8,11,14,17-penta(tert-butyl)hexa-peri- hexabenzocoronen-2-yl]phenylphosphine oxide
• Formula: C131 H120 Cl3 O P
• Calculated formula: C131 H120 Cl3 O 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: 13.7498 ± 0.001 Å
• b: 20.5393 ± 0.0013 Å
• c: 24.0662 ± 0.0015 Å
• α: 112.906 ± 0.006°
• β: 94.953 ± 0.006°
• γ: 96.491 ± 0.006°
• Cell volume: 6157.1 ± 0.8 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1807
• Residual factor for significantly intense reflections: 0.1065
• Weighted residual factors for significantly intense reflections: 0.2927
• Weighted residual factors for all reflections included in the refinement: 0.3619
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No