Information card for entry 1559320

Structure parameters

• Common name: (BDI)Nb(NtBu)(NHtBu)(CCtBu)
• Chemical name: (3,3-diemethylbut-1-ynylyl)-(tert-butyl)amino-(tert-butyl)imino-(N,N?-bis(2,6-diisopropylphenyl)-3,5-dimethyl-B-diketiminato)-niobium(V)
• Formula: C43 H69 N4 Nb
• Calculated formula: C43 H69 N4 Nb
• SMILES: [Nb]1([N](c2c(C(C)C)cccc2C(C)C)=C(C=C(N1c1c(C(C)C)cccc1C(C)C)C)C)(=NC(C)(C)C)(NC(C)(C)C)C#CC(C)(C)C
• Title of publication: 1,2-Addition and cycloaddition reactions of niobium bis(imido) and oxo imido complexes
• Authors of publication: Fostvedt, Jade I.; Grant, Lauren N.; Kriegel, Benjamin M.; Obenhuber, Andreas H.; Lohrey, Trevor D.; Bergman, Robert G.; Arnold, John
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 19.517 ± 0.002 Å
• b: 18.7959 ± 0.0018 Å
• c: 22.58 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8283.2 ± 1.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No