Information card for entry 4113553

Structure parameters

• Chemical name: C60Me5Ph5O3(OH)2
• Formula: C104 H46 Cl1.5 O4
• Calculated formula: C104 H46 Cl1.5 O4
• Title of publication: Synthesis, Structure, and Aromaticity of a Hoop-Shaped Cyclic Benzenoid [10]Cyclophenacene
• Authors of publication: Eiichi Nakamura; Kazukuni Tahara; Yutaka Matsuo; Masaya Sawamura
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 2834 - 2835
• a: 19.745 ± 0.0015 Å
• b: 16.541 ± 0.002 Å
• c: 20.034 ± 0.003 Å
• α: 90°
• β: 91.675 ± 0.006°
• γ: 90°
• Cell volume: 6540.3 ± 1.4 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.2426
• Residual factor for significantly intense reflections: 0.1447
• Weighted residual factors for significantly intense reflections: 0.3653
• Weighted residual factors for all reflections included in the refinement: 0.4266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.265
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No