Information card for entry 7210758

Structure parameters

• Formula: C9 H8 F3 N O
• Calculated formula: C9 H8 F3 N O
• SMILES: N(c1ccccc1C(F)(F)F)C(=O)C
• Title of publication: Quantitative insights into energy contributions of intermolecular interactions in fluorine and trifluoromethyl substituted isomeric N-phenylacetamides and N-methylbenzamides
• Authors of publication: Panini, Piyush; Chopra, Deepak
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 18
• Pages of publication: 3711
• a: 4.7762 ± 0.0001 Å
• b: 13.3736 ± 0.0003 Å
• c: 13.9528 ± 0.0003 Å
• α: 90°
• β: 92.396 ± 0.001°
• γ: 90°
• Cell volume: 890.46 ± 0.03 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No