Information card for entry 4088120

Structure parameters

• Formula: C46 H61 N3 O2
• Calculated formula: C46 H61 N3 O2
• SMILES: N(Cc1c(O)c(cc(c1)C(C)(C)C)C(C)(C)C)(C(=O)Cn1cncc1)c1c(cccc1C(C)C)C(C)C.c1(ccccc1)C.c1(ccccc1)C
• 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: 10.3474 ± 0.0008 Å
• b: 23.8857 ± 0.0018 Å
• c: 16.5887 ± 0.0013 Å
• α: 90°
• β: 93.184 ± 0.001°
• γ: 90°
• Cell volume: 4093.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1646
• Weighted residual factors for all reflections included in the refinement: 0.1848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No