Information card for entry 4112762

Structure parameters

• Chemical name: Pd-allyl-C60Ph5Me5CN
• Formula: C105 H50 Cl N Pd
• Calculated formula: C105 H50 Cl N Pd
• Title of publication: Creation of Hoop- and Bowl-Shaped Benzenoid Systems by Selective Detraction of [60]Fullerene Conjugation. [10]Cyclophenacene and Fused Corannulene Derivatives
• Authors of publication: Yutaka Matsuo; Kazukuni Tahara; Masaya Sawamura; Eiichi Nakamura
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 8725 - 8734
• a: 14.992 ± 0.0017 Å
• b: 27.547 ± 0.002 Å
• c: 32.73 ± 0.0014 Å
• α: 90°
• β: 97.044 ± 0.005°
• γ: 90°
• Cell volume: 13415 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1801
• Residual factor for significantly intense reflections: 0.1054
• Weighted residual factors for significantly intense reflections: 0.2705
• Weighted residual factors for all reflections included in the refinement: 0.324
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No