Information card for entry 7210756

Structure parameters

• Formula: C8 H8 F N O
• Calculated formula: C8 H8 F N O
• SMILES: N(c1cc(F)ccc1)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: 12.1758 ± 0.0005 Å
• b: 9.4952 ± 0.0005 Å
• c: 12.9071 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1492.21 ± 0.13 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: 0.0532
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No