Information card for entry 1547511

Structure parameters

• Formula: C23 H41 F3 N3 O3 S
• Calculated formula: C23 H41 F3 N3 O3 S
• SMILES: [N+]1(C(CC(C=1[C]1N(C(=C(N1C(C)C)C)C)C(C)C)(C)C)(C)C)C(C)C.S(=O)(=O)([O-])C(F)(F)F
• 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: 17.684 ± 0.004 Å
• b: 17.465 ± 0.004 Å
• c: 33.978 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10494 ± 4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1783
• Residual factor for significantly intense reflections: 0.0911
• Weighted residual factors for significantly intense reflections: 0.2157
• Weighted residual factors for all reflections included in the refinement: 0.2621
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No