Information card for entry 7118967

Structure parameters

• Formula: C7 H3 Cl F2 O
• Calculated formula: C7 H3 Cl F2 O
• SMILES: ClC(=O)c1cccc(F)c1F
• Title of publication: 'Conformational lock' via unusual intramolecular C-F^...^O[double bond, length as m-dash]C and C-H^...^Cl-C parallel dipoles observed in in situ cryocrystallized liquids
• Authors of publication: Dhananjay Dey; Subhrajyoti Bhandary; Abhishek Sirohiwal; Venkatesha R. Hathwar; Deepak Chopra
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 7225
• a: 6.859 ± 0.0001 Å
• b: 7.2006 ± 0.0001 Å
• c: 8.0365 ± 0.0001 Å
• α: 94.613 ± 0.001°
• β: 104.275 ± 0.001°
• γ: 115.906 ± 0.001°
• Cell volume: 337.85 ± 0.009 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0258
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No