Information card for entry 7118966

Structure parameters

• Formula: C7 H5 Cl O
• Calculated formula: C7 H5 Cl O
• SMILES: ClC(=O)c1ccccc1
• 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: 7.4704 ± 0.0005 Å
• b: 3.9581 ± 0.0002 Å
• c: 22.3439 ± 0.0012 Å
• α: 90°
• β: 93.566 ± 0.003°
• γ: 90°
• Cell volume: 659.4 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No