Information card for entry 4506088

Structure parameters

• Chemical name: 2,3-difluoro benzoyl chloride
• Formula: C7 H3 Cl F2 O
• Calculated formula: C7 H3 Cl F2 O
• SMILES: ClC(=O)c1c(F)c(F)ccc1
• 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: 6.8606 ± 0.0012 Å
• b: 7.1974 ± 0.0012 Å
• c: 8.0394 ± 0.0014 Å
• α: 94.604 ± 0.003°
• β: 104.285 ± 0.002°
• γ: 115.92 ± 0.002°
• Cell volume: 337.84 ± 0.1 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 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: 0.0344
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No