Information card for entry 4034171

Structure parameters

• Formula: C22 H41 N3
• Calculated formula: C22 H41 N3
• SMILES: N1(C(N(C(=C1C)C)C(C)C)=C1N(C(C)C)C(CC1(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: 9.6837 ± 0.0006 Å
• b: 23.2094 ± 0.0017 Å
• c: 9.7883 ± 0.0007 Å
• α: 90°
• β: 94.731 ± 0.006°
• γ: 90°
• Cell volume: 2192.5 ± 0.3 ų
• Cell temperature: 120.02 ± 0.1 K
• Ambient diffraction temperature: 120.02 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0673
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No