Information card for entry 4116821

Structure parameters

• Common name: 1,4-difluorobenzene
• Chemical name: 1,4-difluorobenzene
• Formula: C6 H4 F2
• Calculated formula: C6 H4 F2
• SMILES: c1(F)ccc(cc1)F
• 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: 5.809 ± 0.002 Å
• b: 6.53 ± 0.002 Å
• c: 7.19 ± 0.002 Å
• α: 90°
• β: 101.89 ± 0.02°
• γ: 90°
• Cell volume: 266.89 ± 0.14 ų
• Cell temperature: 215 ± 2 K
• Ambient diffraction temperature: 215 ± 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: 0.053
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for all reflections: 0.1241
• Weighted residual factors for significantly intense reflections: 0.1139
• Goodness-of-fit parameter for all reflections: 1.144
• Goodness-of-fit parameter for significantly intense reflections: 1.193
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No