Information card for entry 4511219

Structure parameters

• Formula: C14 H9 F4 N O
• Calculated formula: C14 H9 F4 N O
• SMILES: Fc1ccc(NC(=O)c2cc(ccc2)C(F)(F)F)cc1
• Title of publication: Experimental and Theoretical Characterization of Short H-Bonds with Organic Fluorine in Molecular Crystals
• Authors of publication: Panini, Piyush; Chopra, Deepak
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 3155
• a: 9.4513 ± 0.0003 Å
• b: 13.6988 ± 0.0015 Å
• c: 9.4512 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1223.66 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No