Information card for entry 1559326

Structure parameters

• Common name: (BDI)Nb(OCHNtBu)(O[SiMe2Ph])(NAr)
• Chemical name: (2,6-diisopropylphenyl)imino-(tert-butyliminomethoxy)-dimethylphenylsilanolato-(N,N?-bis(2,6-diisopropylphenyl)-3,5-dimethyl-B-diketiminato)-niobium(V)
• Formula: C54 H79 N4 Nb O2 Si
• Calculated formula: C54 H79 N4 Nb O2 Si
• SMILES: C1(=CC(C)=[N](c2c(cccc2C(C)C)C(C)C)[Nb](N1c1c(cccc1C(C)C)C(C)C)(=Nc1c(cccc1C(C)C)C(C)C)(O[Si](c1ccccc1)(C)C)O/C=N/C(C)(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: 12.629 ± 0.002 Å
• b: 21.336 ± 0.004 Å
• c: 19.715 ± 0.004 Å
• α: 90°
• β: 92.431 ± 0.004°
• γ: 90°
• Cell volume: 5307.5 ± 1.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0576
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No