Information card for entry 1505729

Structure parameters

• Formula: C15 H9 F3
• Calculated formula: C15 H9 F0.96
• SMILES: c1cc(cc2c3ccccc3ccc12)C(F)(F)F
• Title of publication: CF3 rotation in 3-(trifluoromethyl)phenanthrene. X-ray diffraction and ab initio electronic structure calculations.
• Authors of publication: Wang, Xianlong; Mallory, Frank B.; Mallory, Clelia W.; Beckmann, Peter A.; Rheingold, Arnold L.; Francl, Michelle M.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2006
• Journal volume: 110
• Journal issue: 11
• Pages of publication: 3954 - 3960
• a: 11.1557 ± 0.0008 Å
• b: 12.5428 ± 0.0009 Å
• c: 8.0282 ± 0.0006 Å
• α: 90°
• β: 97.45 ± 0.001°
• γ: 90°
• Cell volume: 1113.85 ± 0.14 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No