Information card for entry 4036531

Structure parameters

• Formula: C18 H11 F
• Calculated formula: C18 H10 F
• SMILES: c12c3c(ccc1c1ccccc1c(c2)F)cccc3
• Title of publication: Regiospecifically Fluorinated Polycyclic Aromatic Hydrocarbons via Julia-Kocienski Olefination and Oxidative Photocyclization. Effect of Fluorine Atom Substitution on Molecular Shape.
• Authors of publication: Banerjee, Shaibal; Sinha, Saikat; Pradhan, Padmanava; Caruso, Alessio; Liebowitz, Daniel; Parrish, Damon; Rossi, Miriam; Zajc, Barbara
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 10
• Pages of publication: 3983 - 3993
• a: 9.604 ± 0.003 Å
• b: 8.74 ± 0.002 Å
• c: 13.695 ± 0.003 Å
• α: 90°
• β: 96.535 ± 0.004°
• γ: 90°
• Cell volume: 1142.1 ± 0.5 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.2426
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.2132
• Goodness-of-fit parameter for all reflections included in the refinement: 0.782
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No