Information card for entry 7054002

Structure parameters

• Formula: C20 H19 F N2 O3
• Calculated formula: C20 H19 F N2 O3
• SMILES: o1c2c(cc(c1=O)C(=O)Nc1ccc(F)cc1)ccc(N(CC)CC)c2
• Title of publication: The amide bridge in donor‒acceptor systems: delocalization depends on push‒pull stress
• Authors of publication: Maldonado-Domínguez, Mauricio; Arcos-Ramos, Rafael; Romero, Margarita; Flores-Pérez, Blas; Farfán, Norberto; Santillan, Rosa; Lacroix, Pascal G.; Malfant, Isabelle
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 1
• Pages of publication: 260
• a: 6.9499 ± 0.0005 Å
• b: 9.4914 ± 0.0007 Å
• c: 13.2856 ± 0.0011 Å
• α: 104.262 ± 0.007°
• β: 91.624 ± 0.006°
• γ: 100.777 ± 0.006°
• Cell volume: 831.83 ± 0.12 ų
• Cell temperature: 132 ± 2 K
• Ambient diffraction temperature: 132 ± 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: 0.0896
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No