Information card for entry 7054005

Structure parameters

• Common name: Compound X
• Formula: C20 H19 N3 O5
• Calculated formula: C20 H19 N3 O5
• SMILES: o1c2c(cc(C(=O)Nc3ccc(N(=O)=O)cc3)c1=O)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: 4.9427 ± 0.0002 Å
• b: 12.5574 ± 0.0004 Å
• c: 14.6612 ± 0.0005 Å
• α: 98.169 ± 0.0021°
• β: 99.3016 ± 0.0019°
• γ: 92.6732 ± 0.0019°
• Cell volume: 886.65 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No