Information card for entry 7101142

Structure parameters

• Common name: 04143a
• Formula: C18 H12 F6
• Calculated formula: C18 H12 F6
• SMILES: C(=C\c1ccccc1C(F)(F)F)/C=C/c1c(cccc1)C(F)(F)F
• Title of publication: Regiospecific Topochemical Reactions Controlled by Trifluoromethyl Directing Groups
• Authors of publication: Jin Liu; Kelly Jo Boarman
• Journal of publication: Chemical Communications
• Year of publication: 2005
• Journal issue: 3
• a: 10.3758 ± 0.0019 Å
• b: 4.9215 ± 0.0009 Å
• c: 15.28 ± 0.003 Å
• α: 90°
• β: 107.108 ± 0.002°
• γ: 90°
• Cell volume: 745.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0498
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1131
• 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