Information card for entry 4114923

Structure parameters

• Formula: C60 H46
• Calculated formula: C60 H46
• SMILES: c1c(C#CC(c2ccccc2)(c2ccccc2)c2ccccc2)ccc(c1)C#CC(c1ccccc1)(c1ccccc1)c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Molecular "Compasses" and "Gyroscopes." III. Dynamics of a Phenylene Rotor and Clathrated Benzene in a Slipping-Gear Crystal Lattice
• Authors of publication: Zaira Dominguez; Hung Dang; M. Jane Strouse; Miguel A. Garcia-Garibay
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 7719 - 7727
• a: 8.5157 ± 0.0019 Å
• b: 9.547 ± 0.002 Å
• c: 14.467 ± 0.003 Å
• α: 77.315 ± 0.004°
• β: 76.469 ± 0.004°
• γ: 72.97 ± 0.004°
• Cell volume: 1078.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No