Information card for entry 7118963

Structure parameters

• Formula: C7 H3 Cl F2 O
• Calculated formula: C7 H3 Cl F2 O
• SMILES: ClC(=O)c1c(F)ccc(F)c1
• 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: 7.4814 ± 0.0004 Å
• b: 8.5648 ± 0.0004 Å
• c: 10.7372 ± 0.0006 Å
• α: 100.231 ± 0.003°
• β: 95.404 ± 0.003°
• γ: 91.365 ± 0.003°
• Cell volume: 673.48 ± 0.06 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0375
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No