Information card for entry 1559319

Structure parameters

• Common name: (BDI)Nb(OC(H)O)(N[BO2C6H12]tBu)(NtBu)
• Chemical name: Formato-(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: C44 H72 B N4 Nb O4
• Calculated formula: C44 H72 B N4 Nb O4
• SMILES: C1(=CC(C)=[N](c2c(cccc2C(C)C)C(C)C)[Nb](N1c1c(cccc1C(C)C)C(C)C)(=NC(C)(C)C)(N(C(C)(C)C)B1OC(C(C)(C)O1)(C)C)OC=O)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: 12.535 ± 0.0005 Å
• b: 17.446 ± 0.0008 Å
• c: 20.5667 ± 0.0008 Å
• α: 90°
• β: 96.552 ± 0.002°
• γ: 90°
• Cell volume: 4468.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No