Information card for entry 4026424

Structure parameters

• Common name: 3,9-dimethylphenanthrene
• Formula: C16 H14
• Calculated formula: C16 H14
• SMILES: c1cc(cc2c3ccccc3c(cc12)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: 13.5583 ± 0.0012 Å
• b: 4.8269 ± 0.0004 Å
• c: 17.3642 ± 0.0015 Å
• α: 90°
• β: 105.136 ± 0.002°
• γ: 90°
• Cell volume: 1096.97 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0773
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No