Information card for entry 4116822

Structure parameters

• Common name: 1,3,5-trifluorobenzene
• Chemical name: 1,3,5-trifluorobenzene
• Formula: C6 H3 F3
• Calculated formula: C6 H3 F3
• SMILES: c1(cc(cc(c1)F)F)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: 6.16 ± 0.002 Å
• b: 11.909 ± 0.003 Å
• c: 7.504 ± 0.002 Å
• α: 90°
• β: 95.47 ± 0.02°
• γ: 90°
• Cell volume: 548 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0484
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections: 0.1163
• Weighted residual factors for significantly intense reflections: 0.1092
• Goodness-of-fit parameter for all reflections: 1.055
• Goodness-of-fit parameter for significantly intense reflections: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No