Information card for entry 4036535

Structure parameters

• Chemical name: 9-fluorobenzo[g]chrysene
• Formula: C22 H13 F
• Calculated formula: C22 H13 F
• SMILES: c12c3ccccc3cc(c1c1ccccc1c1ccccc21)F
• 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: 9.2304 ± 0.0013 Å
• b: 5.3143 ± 0.0018 Å
• c: 14.9947 ± 0.0011 Å
• α: 90°
• β: 104.81°
• γ: 90°
• Cell volume: 711.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 0.858
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No