Information card for entry 4021688

Structure parameters

• Chemical name: N,N-Diethylethanaminium (1E)-1,3-bis(2-chloro-4-nitrophenyl)triazenide
• Formula: C18 H22 Cl2 N6 O4
• Calculated formula: C18 H22 Cl2 N6 O4
• SMILES: Clc1c(N=N[N-]c2ccc(N(=O)=O)cc2Cl)ccc(N(=O)=O)c1.[NH+](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: 7.1748 ± 0.0001 Å
• b: 12.322 ± 0.0002 Å
• c: 12.7561 ± 0.0003 Å
• α: 80.9493 ± 0.0006°
• β: 78.1764 ± 0.0008°
• γ: 78.3594 ± 0.0008°
• Cell volume: 1073.17 ± 0.03 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.43
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No