Information card for entry 4034173

Structure parameters

• Formula: C22 H40 F3 N3 O3 S
• Calculated formula: C22 H40 F3 N3 O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.n1(c([n+](c(c1C)C)C)C1N(C(CC1(C)C)(C)C)C(C)(C)C)C(C)C
• Title of publication: Influence of <i>N</i>-Substitution on the Formation and Oxidation of NHC-CAAC-Derived Triazaalkenes.
• Authors of publication: Mandal, Debdeep; Dolai, Ramapada; Kumar, Ravi; Suhr, Simon; Chrysochos, Nicolas; Kalita, Pankaj; Narayanan, Ramakirushnan Suriya; Rajaraman, Gopalan; Schulzke, Carola; Sarkar, Biprajit; Chandrasekhar, Vadapalli; Jana, Anukul
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 14
• Pages of publication: 8899 - 8909
• a: 13.3215 ± 0.0017 Å
• b: 14.6644 ± 0.0009 Å
• c: 14.9986 ± 0.0009 Å
• α: 112.115 ± 0.002°
• β: 102.089 ± 0.002°
• γ: 101.858 ± 0.002°
• Cell volume: 2520.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No