Information card for entry 4088119

Structure parameters

• Formula: C32 H48 Br N3 O3
• Calculated formula: C32 H48 Br N3 O3
• SMILES: [Br-].n1(c[n+](cc1)CC(=O)Nc1c(cccc1C(C)C)C(C)C)Cc1c(O)c(cc(c1)C(C)(C)C)C(C)(C)C.O
• Title of publication: Brønsted Base-Induced Rearrangement and Nucleophilic Addition of O/N-Functionalized NHCs and Relative Group 4 Metal Complexes for Ethylene Polymerization Catalysis
• Authors of publication: Wan, Li; Zhang, Dao
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 2
• Pages of publication: 138
• a: 9.591 ± 0.002 Å
• b: 10.87 ± 0.003 Å
• c: 16.325 ± 0.004 Å
• α: 74.296 ± 0.004°
• β: 76.993 ± 0.004°
• γ: 87.31 ± 0.004°
• Cell volume: 1596.2 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.1705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No