Information card for entry 4116728

Structure parameters

• Formula: C12 H11 F O4
• Calculated formula: C12 H11 F O4
• Title of publication: Electron Density Distribution in a 1,2-Difluorinated Cubane Derivative
• Authors of publication: Hermann Irngartinger; Stefan Strack
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 5818 - 5819
• a: 13.798 ± 0.003 Å
• b: 6.489 ± 0.002 Å
• c: 5.8854 ± 0.0014 Å
• α: 90°
• β: 92.38 ± 0.02°
• γ: 90°
• Cell volume: 526.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections: 0.1396
• Weighted residual factors for significantly intense reflections: 0.1338
• Goodness-of-fit parameter for all reflections: 1.092
• Goodness-of-fit parameter for significantly intense reflections: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No