Information card for entry 1547509

Structure parameters

• Formula: C23 H42 F3 N3 O3 S
• Calculated formula: C23 H42 F3 N3 O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.N1(C(C)C)C(C)(C)CC(C)(C)C1c1n(c(c([n+]1C(C)C)C)C)C(C)C
• 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: 10.299 ± 0.002 Å
• b: 8.3668 ± 0.0017 Å
• c: 29.872 ± 0.006 Å
• α: 90°
• β: 92.79 ± 0.03°
• γ: 90°
• Cell volume: 2571 ± 0.9 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0867
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.1743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No