Information card for entry 4034168

Structure parameters

• Formula: C24 H44 F3 N3 O3 S
• Calculated formula: C24 H44 F3 N3 O3 S
• SMILES: N1(C(C)(C)C)C(C)(C)CC(C)(C)C1c1n(c(c([n+]1C(C)C)C)C)C(C)C.S(=O)(=O)([O-])C(F)(F)F
• 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: 8.7974 ± 0.0018 Å
• b: 10.427 ± 0.002 Å
• c: 15.597 ± 0.003 Å
• α: 73.43 ± 0.03°
• β: 77.51 ± 0.03°
• γ: 87.06 ± 0.03°
• Cell volume: 1338.8 ± 0.5 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.1596
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.1785
• Weighted residual factors for all reflections included in the refinement: 0.2073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No