Information card for entry 4111669

Structure parameters

• Formula: C68 H56
• Calculated formula: C68 H56
• SMILES: C1C2C3C4C5CC(CC2C5CC1(c1ccc(cc1)C#CC(c1ccccc1)(c1ccccc1)c1ccccc1)C4)(C3)c1ccc(cc1)C#CC(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Effects of Rotational Symmetry Order on the Solid State Dynamics of Phenylene and Diamantane Rotators
• Authors of publication: Steven D. Karlen; Rafael Ortiz; Orville L. Chapman; Miguel A. Garcia-Garibay
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 6554 - 6555
• a: 43.32 ± 0.01 Å
• b: 7.1157 ± 0.0016 Å
• c: 15.208 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4687.9 ± 1.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 2
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1602
• Residual factor for significantly intense reflections: 0.112
• Weighted residual factors for significantly intense reflections: 0.2496
• Weighted residual factors for all reflections included in the refinement: 0.2714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No