Information card for entry 2312794

Structure parameters

• Chemical name: 4CN3T
• Formula: C15 H9 F3 N2 O
• Calculated formula: C15 H9 F3 N2 O
• Title of publication: Quantitative crystal structure analysis in trifluoromethyl- and cyano-substituted N-phenylbenzamides.
• Authors of publication: Mandal, Koushik; Chopra, Deepak
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 2
• Pages of publication: 266 - 282
• a: 18.77 ± 0.02 Å
• b: 19.92 ± 0.02 Å
• c: 7.226 ± 0.009 Å
• α: 90°
• β: 90.72 ± 0.03°
• γ: 90°
• Cell volume: 2702 ± 5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.3098
• Residual factor for significantly intense reflections: 0.15
• Weighted residual factors for significantly intense reflections: 0.3392
• Weighted residual factors for all reflections included in the refinement: 0.4411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes