Information card for entry 7245086

Structure parameters

• Common name: bispentafluor amide
• Chemical name: '2,3,4,5,6-pentafluoro-N-(perfluorophenyl)benzamide'
• Formula: C13 H F10 N O
• Calculated formula: C13 H F10 N O
• SMILES: Fc1c(F)c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c1F
• Title of publication: Effect of Hydrogen Bonds and π...π-interactions on the Crystallization of Phenyl-perfluorophenyl Amides: Understanding the Self-organization of a Cocrystal
• Authors of publication: Pagliari, Anderson; Meyer, Alexandre R.; Solner, Vanessa; Rosa, Jéssica Maria Luis; Hoerner, Manfredo; Gauze Bonacorso, Helio; Zanatta, Nilo; Martins, Marcos A. P.
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 4.7948 ± 0.0002 Å
• b: 10.5652 ± 0.0005 Å
• c: 12.8318 ± 0.0006 Å
• α: 83.206 ± 0.002°
• β: 81.269 ± 0.002°
• γ: 87.894 ± 0.002°
• Cell volume: 637.87 ± 0.05 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1015
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No