Information card for entry 7226721

Structure parameters

• Formula: C20 H22 N6 O6
• Calculated formula: C20 H22 N6 O6
• SMILES: c1(c(cc(cc1)OC)N(=O)=O)N/N=C/1C(=O)N(C(=O)C(=C1C)C#N)CCN(C(=O)C)CC
• Title of publication: N-acylamino-pyridine-2,6-dione based heterocyclic dyes and their oxidative ring-degradation under alkaline condition
• Authors of publication: Geng, Jiao; Xu, Dan; Zhao, Xiao-Lei; Feng, Ya-Nan; Qian, Hui-Fen; Dai, Yuan; Huang, Wei
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 17.441 ± 0.005 Å
• b: 24.502 ± 0.007 Å
• c: 4.8317 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2064.8 ± 1.1 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1429
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No