Information card for entry 4035173

Structure parameters

• Formula: C7 H5 F3 N2 O
• Calculated formula: C7 H5 F3 N2 O
• SMILES: Fc1c(F)nc(F)cc1NC(=O)C
• Title of publication: Prediction of ¹⁹F NMR Chemical Shifts for Fluorinated Aromatic Compounds.
• Authors of publication: Saunders, Carla; Khaled, Mohammad B.; Weaver, 3rd, Jimmie D; Tantillo, Dean J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 6
• Pages of publication: 3220 - 3225
• a: 7.3367 ± 0.0007 Å
• b: 12.348 ± 0.0012 Å
• c: 8.6496 ± 0.0009 Å
• α: 90°
• β: 105.847 ± 0.001°
• γ: 90°
• Cell volume: 753.82 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No