Information card for entry 7055061

Structure parameters

• Formula: C15 H12 F3 N O
• Calculated formula: C15 H12 F3 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: 35.8393 ± 0.0017 Å
• b: 10.627 ± 0.0004 Å
• c: 15.166 ± 0.0007 Å
• α: 90°
• β: 114.399 ± 0.005°
• γ: 90°
• Cell volume: 5260.3 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No