Information card for entry 4021689

Structure parameters

• Chemical name: (1E)-3-Ethoxy-N,N,N-triethyl-3-oxo-1-propen-1-aminium (1E)- 1,3-bis(2-chloro-4-nitrophenyl)triazenide
• Formula: C23 H28 Cl2 N6 O6
• Calculated formula: C23 H28 Cl2 N6 O6
• SMILES: Clc1c(N=N[N-]c2c(Cl)cc(N(=O)=O)cc2)ccc(N(=O)=O)c1.O=C(OCC)/C=C/[N+](CC)(CC)CC
• Title of publication: Synthesis and Characterization of New Triazenide Salts
• Authors of publication: Andrej Virag; Anton Meden; Marijan Kočevar; Slovenko Polanc
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 4014 - 4017
• a: 11.529 ± 0.0002 Å
• b: 13.8586 ± 0.0003 Å
• c: 17.0008 ± 0.0003 Å
• α: 90°
• β: 100.46 ± 0.0013°
• γ: 90°
• Cell volume: 2671.18 ± 0.09 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No