Information card for entry 4511221

Structure parameters

• Formula: C14 H9 F4 N O
• Calculated formula: C14 H9 F4 N O
• SMILES: Fc1ccc(cc1)C(=O)Nc1cccc(c1)C(F)(F)F
• 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: 10.7039 ± 0.0018 Å
• b: 12.496 ± 0.002 Å
• c: 8.8106 ± 0.0015 Å
• α: 90°
• β: 92.281 ± 0.003°
• γ: 90°
• Cell volume: 1177.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0333
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No