Information card for entry 7246249

Structure parameters

• Chemical name: pyridin-2(1<i>H</i>)-one – perfluorobenzoic acid
• Formula: C12 H6 F5 N O3
• Calculated formula: C12 H6 F5 N O3
• SMILES: c1cccc(=O)[nH]1.c1(c(c(c(c(c1C(=O)O)F)F)F)F)F
• Title of publication: Self-assembly of secondary aryl amides in cocrystals with perfluoroaryl coformers: structural analysis and synthon preferences
• Authors of publication: Alfuth, Jan; Kazimierczuk, Katarzyna; Połoński, Tadeusz; Olszewska, Teresa
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 9
• Pages of publication: 1403 - 1410
• a: 13.275 ± 0.002 Å
• b: 5.3902 ± 0.0005 Å
• c: 16.953 ± 0.002 Å
• α: 90°
• β: 102.829 ± 0.011°
• γ: 90°
• Cell volume: 1182.8 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.039
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No