Information card for entry 4028459

Structure parameters

• Common name: triethylammonium diazoacetate triflate
• Chemical name: 1-diazo-2-ethoxy-N,N,N-triethyl-2-oxoethanaminium
• Formula: C11 H20 F3 N3 O5 S
• Calculated formula: C11 H20 F3 N3 O5 S
• SMILES: O=C(OCC)C(=N#N)[N+](CC)(CC)CC.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Nucleophilic Halogenations of Diazo Compounds, a Complementary Principle for the Synthesis of Halodiazo Compounds: Experimental and Theoretical Studies
• Authors of publication: Christian Schnaars; Martin Hennum; Tore Bonge-Hansen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 7488 - 7497
• a: 8.9478 ± 0.0014 Å
• b: 14.984 ± 0.002 Å
• c: 12.673 ± 0.002 Å
• α: 90°
• β: 91.953 ± 0.002°
• γ: 90°
• Cell volume: 1698.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No