Information card for entry 1559322

Structure parameters

• Common name: (BDI)NbH(N[BO2C6H12]tBu)(NtBu)
• Chemical name: hydrido-(N-(tert-butyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-amino)-(tert-butyl)imino-(N,N?-bis(2,6-diisopropylphenyl)-3,5-dimethyl-B-diketiminato)-niobium(V)
• Formula: C43 H72 B N4 Nb O2
• Calculated formula: C43 H72 B N4 Nb O2
• SMILES: [NbH]1(N(C(C)(C)C)B2OC(C)(C(O2)(C)C)C)([N](=C(C=C(N1c1c(C(C)C)cccc1C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)=NC(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: 9.897 ± 0.002 Å
• b: 11.357 ± 0.002 Å
• c: 21.303 ± 0.004 Å
• α: 90.045 ± 0.006°
• β: 101.926 ± 0.005°
• γ: 113.572 ± 0.006°
• Cell volume: 2138 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0845
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.2054
• Weighted residual factors for all reflections included in the refinement: 0.219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No