Information card for entry 1547508

Structure parameters

• Formula: C19 H34 F3 N3 O3 S
• Calculated formula: C19 H34 F3 N3 O3 S
• SMILES: c1(c(C)[n+](c(C2C(CC(C)(C)N2C(C)C)(C)C)n1C)C)C.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Stepwise Reversible Oxidation of N-Peralkyl-Substituted NHC-CAAC Derived Triazaalkenes: Isolation of Radical Cations and Dications.
• Authors of publication: Mandal, Debdeep; Dolai, Ramapada; Chrysochos, Nicolas; Kalita, Pankaj; Kumar, Ravi; Dhara, Debabrata; Maiti, Avijit; Narayanan, Ramakirushnan Suriya; Rajaraman, Gopalan; Schulzke, Carola; Chandrasekhar, Vadapalli; Jana, Anukul
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 20
• Pages of publication: 5605 - 5608
• a: 13.4671 ± 0.0011 Å
• b: 8.2755 ± 0.0007 Å
• c: 20.6849 ± 0.0018 Å
• α: 90°
• β: 100.909 ± 0.005°
• γ: 90°
• Cell volume: 2263.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0816
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No