Information card for entry 2243849

Structure parameters

• Chemical name: 1,2-Bis(3,5-difluorophenyl)ethane-1,2-dione
• Formula: C14 H6 F4 O2
• Calculated formula: C14 H6 F4 O2
• SMILES: Fc1cc(cc(c1)F)C(=O)C(=O)c1cc(cc(c1)F)F
• Title of publication: Crystal structure of 1,2-bis(3,5-difluorophenyl)ethane-1,2-dione
• Authors of publication: Brown, Loren C.; Balaich, Gary J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 7
• Pages of publication: 700 - 702
• a: 7.0588 ± 0.0002 Å
• b: 7.4008 ± 0.0002 Å
• c: 21.5265 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1124.56 ± 0.05 ų
• Cell temperature: 100 ± 0.3 K
• Ambient diffraction temperature: 100 ± 0.3 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes