Information card for entry 1559323

Structure parameters

• Common name: (BDI)NbH(N[SiH2Ph]tBu)(NtBu)
• Chemical name: hydrido-(N-(tert-butyl)-1-phenylsilyl)amino-(tert-butyl)imino-(N,N?-bis(2,6-diisopropylphenyl)-3,5-dimethyl-B-diketiminato)-niobium(V) hexamethyldisiloxane solvate
• Formula: C49 H85 N4 Nb O Si3
• Calculated formula: C49 H85 N4 Nb O Si3
• SMILES: C1(=CC(C)=[N](c2c(cccc2C(C)C)C(C)C)[NbH](N1c1c(cccc1C(C)C)C(C)C)(=NC(C)(C)C)N(C(C)(C)C)[SiH2]c1ccccc1)C.C[Si](C)(C)O[Si](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: 10.6684 ± 0.0003 Å
• b: 12.8523 ± 0.0004 Å
• c: 21.1721 ± 0.0007 Å
• α: 101.451 ± 0.002°
• β: 103.695 ± 0.001°
• γ: 103.1 ± 0.001°
• Cell volume: 2647.7 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0771
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No