Information card for entry 2312798

Structure parameters

• Chemical name: 2CN4T
• Formula: C15 H9 F3 N2 O
• Calculated formula: C15 H9 F3 N2 O
• SMILES: C(#N)c1ccccc1NC(=O)c1ccc(cc1)C(F)(F)F
• 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: 4.9872 ± 0.0007 Å
• b: 34.236 ± 0.004 Å
• c: 7.7939 ± 0.0011 Å
• α: 90°
• β: 106.747 ± 0.009°
• γ: 90°
• Cell volume: 1274.3 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1495
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes