Information card for entry 7055065

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: 9.0978 ± 0.0007 Å
• b: 22.1735 ± 0.0015 Å
• c: 7.9449 ± 0.0005 Å
• α: 90°
• β: 101.946 ± 0.004°
• γ: 90°
• Cell volume: 1568.02 ± 0.19 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0637
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No