Information card for entry 1559329

Structure parameters

• Common name: (κ1-BDI)Nb(Py)(NAr)-(μ-O)2-(NAr)Nb(BDI)
• Chemical name: bis(μ2-oxido)-bis(2,6-diisopropylphenyl)imino-(N-(4-((2,6-diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylanilido)-pyridine-(N,N?-bis(2,6-diisopropylphenyl)-3,5-dimethyl-B-diketiminato)-diniobium(V) diethyl ether solvate
• Formula: C91 H131 N7 Nb2 O3
• Calculated formula: C91 H131 N7 Nb2 O3
• SMILES: C1(=CC(C)=[N](c2c(cccc2C(C)C)C(C)C)[Nb]2(N1c1c(cccc1C(C)C)C(C)C)(=Nc1c(cccc1C(C)C)C(C)C)O[Nb](N(C(=C\C(=N/c1c(cccc1C(C)C)C(C)C)C)\C)c1c(cccc1C(C)C)C(C)C)(=Nc1c(cccc1C(C)C)C(C)C)([n]1ccccc1)O2)C.CCOCC
• 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: 17.6394 ± 0.0012 Å
• b: 20.8107 ± 0.0013 Å
• c: 25.0878 ± 0.0015 Å
• α: 90°
• β: 100.667 ± 0.001°
• γ: 90°
• Cell volume: 9050.3 ± 1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No