Information card for entry 2312544

Structure parameters

• Chemical name: (<i>E</i>)-<i>N</i>-(3,4-difluorophenyl)-1-(pyridin-4-yl)methanimine; acetic acid
• Formula: C14 H12 F2 N2 O2
• Calculated formula: C14 H12 F2 N2 O2
• Title of publication: Using cocrystals as a tool to study non-crystallizing molecules: crystal structure, Hirshfeld surface analysis and computational study of the 1:1 cocrystal of (E)-N-(3,4-difluorophenyl)-1-(pyridin-4-yl)methanimine and acetic acid.
• Authors of publication: Sánchez-Pacheco, Addi Dana; Huerta, Eduardo H.; Espinosa-Camargo, Josué Benjamín; Rodríguez-Nájera, Evelyn Valeria; Martínez-Otero, Diego; Hernández-Ortega, Simón; Valdés-Martínez, Jesús
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 8
• a: 3.8047 ± 0.0001 Å
• b: 11.0101 ± 0.0004 Å
• c: 15.4968 ± 0.0006 Å
• α: 79.535 ± 0.001°
• β: 89.223 ± 0.001°
• γ: 82.88 ± 0.001°
• Cell volume: 633.42 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No