Information card for entry 2005567

Structure parameters

• Formula: C12 H16 F4 O4
• Calculated formula: C12 H16 F4 O4
• SMILES: COC(=O)C1(CCC(CC1)(C(F)F)C(=O)OC)C(F)F
• Title of publication: Three 1,4-<i>trans</i>-Substituted Cyclohexanes
• Authors of publication: Swenson, D. C.; Davis, C. R.; Burton, D. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2844 - 2847
• a: 6.222 ± 0.002 Å
• b: 9.778 ± 0.002 Å
• c: 5.966 ± 0.002 Å
• α: 102.83 ± 0.02°
• β: 108.44 ± 0.02°
• γ: 96.57 ± 0.02°
• Cell volume: 328.97 ± 0.18 ų
• Cell temperature: 291 K
• Ambient diffraction temperature: 291 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.046
• Goodness-of-fit parameter for significantly intense reflections: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No