Information card for entry 4116819

Structure parameters

• Common name: fluorobenzene
• Chemical name: fluorobenzene
• Formula: C6 H5 F
• Calculated formula: C6 H5 F
• SMILES: c1(F)ccccc1
• Title of publication: C-H...F Interactions in the Crystal Structures of Some Fluorobenzenes
• Authors of publication: Venkat R. Thalladi; Hans-Christoph Weiss; Dieter Bläser; Roland Boese; Ashwini Nangia; Gautam R. Desiraju
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 8702 - 8710
• a: 5.799 ± 0.002 Å
• b: 5.799 ± 0.002 Å
• c: 14.53 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 488.6 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for all reflections: 0.11
• Weighted residual factors for significantly intense reflections: 0.1056
• Goodness-of-fit parameter for all reflections: 1.06
• Goodness-of-fit parameter for significantly intense reflections: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No