Information card for entry 7210765

Structure parameters

• Formula: C9 H8 F3 N O
• Calculated formula: C9 H8 F3 N O
• SMILES: FC(F)(F)c1c(cccc1)C(=O)NC
• 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: 11.352 ± 0.0003 Å
• b: 8.9766 ± 0.0003 Å
• c: 8.9705 ± 0.0003 Å
• α: 90°
• β: 98.02 ± 0.002°
• γ: 90°
• Cell volume: 905.17 ± 0.05 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: 0.0435
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No