Information card for entry 2238734

Structure parameters

• Chemical name: 1-(3,5-Difluorophenyl)-4,4,4-trifluorobutane-1,3-dione
• Formula: C10 H5 F5 O2
• Calculated formula: C10 H5 F5 O2
• SMILES: Fc1cc(F)cc(c1)C(=O)CC(=O)C(F)(F)F
• Title of publication: 1-(3,5-Difluorophenyl)-4,4,4-trifluorobutane-1,3-dione
• Authors of publication: Manoj Kumar, K.E.; Palakshamurthy, B. S.; Suchetan, P. A.; Madan Kumar, S.; Lokanath, N.K.; Sreenivasa, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1705
• a: 12.393 ± 0.004 Å
• b: 13.433 ± 0.005 Å
• c: 12.877 ± 0.005 Å
• α: 90°
• β: 112.49 ± 0.02°
• γ: 90°
• Cell volume: 1980.7 ± 1.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.2195
• Weighted residual factors for all reflections included in the refinement: 0.2389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No