Information card for entry 4506087

Structure parameters

• Chemical name: 4-fluoro benzoyl chloride
• Formula: C7 H4 Cl F O
• Calculated formula: C7 H4 Cl F O
• SMILES: ClC(=O)c1ccc(F)cc1
• Title of publication: Evidence for the “Amphoteric” Nature of Fluorine in Halogen Bonds: An Instance of Cl···F Contact
• Authors of publication: Dikundwar, Amol G.; Row, Tayur N. Guru
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 1713
• a: 9.7208 ± 0.0014 Å
• b: 9.1128 ± 0.0013 Å
• c: 7.5178 ± 0.0011 Å
• α: 90°
• β: 96.727 ± 0.002°
• γ: 90°
• Cell volume: 661.37 ± 0.17 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No