Information card for entry 4026426

Structure parameters

• Chemical name: 1,9-dimethylphenanthrene
• Formula: C16 H14
• Calculated formula: C16 H14
• SMILES: c1(cccc2c1cc(c1ccccc21)C)C
• Title of publication: Intramolecular and Intermolecular Contributions to the Barriers for Rotation of Methyl Groups in Crystalline Solids: Electronic Structure Calculations and Solid-State NMR Relaxation Measurements
• Authors of publication: Xianlong Wang; Peter A. Beckmann; Clelia W. Mallory; Arnold L. Rheingold; Antonio G. DiPasquale; Patrick J. Carroll; Frank B. Mallory
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 5170 - 5176
• a: 9.301 ± 0.004 Å
• b: 18.549 ± 0.009 Å
• c: 6.56 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1131.8 ± 0.9 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 2
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No