Information card for entry 7210760

Structure parameters

• Formula: C9 H8 F3 N O
• Calculated formula: C9 H8 F3 N O
• SMILES: FC(F)(F)c1ccc(NC(=O)C)cc1
• 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: 9.6701 ± 0.0005 Å
• b: 9.2755 ± 0.0004 Å
• c: 19.8362 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1779.21 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No