Information card for entry 7055064

Structure parameters

• Formula: C16 H11 F6 N O
• Calculated formula: C16 H11 F6 N O
• Title of publication: Experimental and computational insights into the nature of weak intermolecular interactions in trifluoromethyl-substituted isomeric crystalline N-methyl-N-phenylbenzamides
• Authors of publication: Panini, Piyush; Chopra, Deepak
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 11
• Pages of publication: 8720
• a: 8.9803 ± 0.0004 Å
• b: 10.8526 ± 0.0004 Å
• c: 14.8181 ± 0.0005 Å
• α: 90°
• β: 92.763 ± 0.003°
• γ: 90°
• Cell volume: 1442.49 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0434
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No