Information card for entry 4114924

Structure parameters

• Formula: C48 H34
• Calculated formula: C48 H34
• SMILES: c1c(C#CC(c2ccccc2)(c2ccccc2)c2ccccc2)ccc(c1)C#CC(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: 9.15 ± 0.0014 Å
• b: 10.3067 ± 0.0016 Å
• c: 10.5004 ± 0.0017 Å
• α: 61.736 ± 0.003°
• β: 85.731 ± 0.003°
• γ: 72.477 ± 0.003°
• Cell volume: 829 ± 0.2 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: 0.0525
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No