Information card for entry 4127001

Structure parameters

• Chemical name: [5,8,11,14,17-Penta(tert-butyl)hexa-peri-hexabenzocoronen-2-yl]diphenyl phosphine oxide
• Formula: C620 H568 O8 P8
• Calculated formula: C620 H568 O8 P8
• 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: 21.8639 ± 0.0006 Å
• b: 32.7717 ± 0.0007 Å
• c: 39.9807 ± 0.0008 Å
• α: 80.231 ± 0.002°
• β: 78.402 ± 0.002°
• γ: 81.022 ± 0.002°
• Cell volume: 27433.5 ± 1.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.189
• Residual factor for significantly intense reflections: 0.122
• Weighted residual factors for significantly intense reflections: 0.3134
• Weighted residual factors for all reflections included in the refinement: 0.3792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No