Information card for entry 4511857

Structure parameters

• Common name: 4-fluoro benzoyl chloride
• Chemical name: 4-Fluoro benzoyl chloride
• Formula: C7 H4 Cl F O
• Calculated formula: C7 H4 Cl F O
• SMILES: C(=O)(c1ccc(cc1)F)Cl
• Title of publication: Tracing a Crystallization Pathway of an RT Liquid, 4-Fluorobenzoyl Chloride: Metastable Polytypic Form as an Intermediate Phase
• Authors of publication: Dikundwar, Amol G.; Guru Row, Tayur N.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 4230
• a: 6.955 ± 0.004 Å
• b: 9.014 ± 0.005 Å
• c: 11.195 ± 0.006 Å
• α: 90°
• β: 106.423 ± 0.009°
• γ: 90°
• Cell volume: 673.2 ± 0.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.1026
• Residual factor for significantly intense reflections: 0.0883
• Weighted residual factors for significantly intense reflections: 0.2694
• Weighted residual factors for all reflections included in the refinement: 0.2854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No