Information card for entry 7054004

Structure parameters

• Common name: Compound X
• Formula: C21 H19 N3 O3
• Calculated formula: C21 H19 N3 O3
• SMILES: o1c2c(ccc(c2)N(CC)CC)cc(c1=O)C(=O)Nc1ccc(C#N)cc1
• 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: 6.9026 ± 0.0002 Å
• b: 7.3751 ± 0.0002 Å
• c: 19.537 ± 0.00059 Å
• α: 81.8816 ± 0.0018°
• β: 82.0634 ± 0.0018°
• γ: 65.3173 ± 0.0018°
• Cell volume: 891.18 ± 0.05 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: 0.0975
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1597
• Weighted residual factors for all reflections included in the refinement: 0.1789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No