Information card for entry 4500479

Structure parameters

• Common name: 2-chloro-4-fluoro benzoic acid
• Formula: C7 H4 Cl F O2
• Calculated formula: C7 H4 Cl F O2
• Title of publication: Charge Density Analysis of Heterohalogen (Cl···F) and Homohalogen (F···F) Intermolecular Interactions in Molecular Crystals: Importance of the Extent of Polarizability
• Authors of publication: Hathwar, Venkatesha R.; Guru Row, Tayur N.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 1338
• a: 3.7321 ± 0.0001 Å
• b: 7.7308 ± 0.0002 Å
• c: 12.0995 ± 0.0004 Å
• α: 77.092 ± 0.002°
• β: 85.07 ± 0.002°
• γ: 76.459 ± 0.002°
• Cell volume: 330.607 ± 0.017 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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 significantly intense reflections: 0.012
• Weighted residual factors for all reflections included in the refinement: 0.0306
• RFsqd: 0.0208
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No