Information card for entry 1559321

Structure parameters

• Common name: [(BDI)Nb(NtBu)(μ-O2CN(tBu)CO2)]2
• Chemical name: bis(μ2-(tert-butyl)iminodicarboxylato)-bis(tert-butyl)imino-bis(N,N?-bis(2,6-diisopropylphenyl)-3,5-dimethyl-B-diketiminato)-diniobium(V) toluene solvate
• Formula: C85 H126 N8 Nb2 O8
• Calculated formula: C85 H126 N8 Nb2 O8
• SMILES: C1(=CC(C)=[N](c2c(cccc2C(C)C)C(C)C)[Nb]23([O]=C(N(C(=O)O[Nb]45([O]=C(N(C(=O)O3)C(C)(C)C)O4)([N](=C(C=C(C)N5c4c(cccc4C(C)C)C(C)C)C)c4c(cccc4C(C)C)C(C)C)=NC(C)(C)C)C(C)(C)C)O2)(N1c1c(cccc1C(C)C)C(C)C)=NC(C)(C)C)C.Cc1ccccc1
• 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: 17.1406 ± 0.0016 Å
• b: 25.1 ± 0.003 Å
• c: 22.772 ± 0.003 Å
• α: 90°
• β: 111.348 ± 0.005°
• γ: 90°
• Cell volume: 9125 ± 1.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0901
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No