Information card for entry 4025377

Structure parameters

• Formula: C56 H38
• Calculated formula: C56 H38
• SMILES: c1c2c(c3c(cccc3)c(c2ccc1)C#CC(c1ccccc1)(c1ccccc1)c1ccccc1)C#CC(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Solid-State Molecular Rotors with Perdeuterated Stators: Mechanistic Insights from Biphenylene Rotational Dynamics in Ordered and Disordered Crystal Forms
• Authors of publication: Zachary J. O'Brien; Steven D. Karlen; Saeed Khan; Miguel A. Garcia-Garibay
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 2482 - 2491
• a: 8.5969 ± 0.0012 Å
• b: 14.44 ± 0.002 Å
• c: 16.362 ± 0.002 Å
• α: 90°
• β: 102.739 ± 0.003°
• γ: 90°
• Cell volume: 1981.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 2
• 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: 0.224
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No