Information card for entry 2014320

Structure parameters

• Chemical name: 2-(2-Methoxyethoxy)ethyl 4-[5-cyano-1-ethyl-4-methyl-2,6-dioxo-1,2,3,6-tetrahydropyridin-3- yl)diazenyl]benzoate
• Formula: C21 H24 N4 O6
• Calculated formula: C21 H24 N4 O6
• SMILES: C1(=O)C(C(=C(C(=O)N1CC)C#N)C)=NNc1ccc(cc1)C(=O)OCCOCCOC
• Title of publication: An azo dye molecule having a pyridine-2,6-dione backbone
• Authors of publication: Qian, Hui-Fen; Huang, Wei
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o62 - o64
• a: 8.7074 ± 0.0017 Å
• b: 17.749 ± 0.004 Å
• c: 14.081 ± 0.003 Å
• α: 90°
• β: 104.53 ± 0.03°
• γ: 90°
• Cell volume: 2106.6 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes