Information card for entry 4036532

Structure parameters

• Formula: C22 H14
• Calculated formula: C22 H14
• SMILES: c1cccc2c1c1c3ccccc3ccc1c1ccccc21
• 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: 25.004 ± 0.014 Å
• b: 9.417 ± 0.005 Å
• c: 5.912 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1392.1 ± 1.3 ų
• Cell temperature: 421 ± 2 K
• Ambient diffraction temperature: 421 ± 2 K
• Number of distinct elements: 2
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No