Information card for entry 4021994

Structure parameters

• Formula: C18 H17 F
• Calculated formula: C18 H17 F
• SMILES: c1(cc(F)cc2c3ccccc3ccc12)CCCC
• Title of publication: A Simple, Two-Step, Site-Specific Preparation of Fluorinated Naphthalene and Phenanthrene Derivatives from Fluorobromo-Substituted Alkenes
• Authors of publication: Yi Wang; Jianjun Xu; Donald J. Burton
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 7780 - 7784
• a: 24.7067 ± 0.0009 Å
• b: 7.5782 ± 0.0001 Å
• c: 28.9751 ± 0.0005 Å
• α: 90°
• β: 101.974 ± 0.003°
• γ: 90°
• Cell volume: 5307 ± 0.2 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No