Information card for entry 1559324

Structure parameters

• Common name: (BDI)Nb(NAr)(N(tBu)CO2B(C6F5)3)
• Chemical name: (tris(pentafluorophenyl)borate-N-tert-butylcarbamidato-N,O)-(2,6-diisopropylphenyl)imino-(N,N?-bis(2,6-diisopropylphenyl)-3,5-dimethyl-B-diketiminato)-niobium(V) diethyl ether solvate
• Formula: C68 H77 B F15 N4 Nb O3
• Calculated formula: C68 H77 B F15 N4 Nb O3
• SMILES: C1(=CC(C)=[N](c2c(cccc2C(C)C)C(C)C)[Nb]2([O]=C(N2C(C)(C)C)O[B](c2c(c(c(c(c2F)F)F)F)F)(c2c(c(c(c(c2F)F)F)F)F)c2c(c(c(c(c2F)F)F)F)F)(N1c1c(cccc1C(C)C)C(C)C)=Nc1c(cccc1C(C)C)C(C)C)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: 22.2228 ± 0.0019 Å
• b: 24.338 ± 0.002 Å
• c: 24.561 ± 0.002 Å
• α: 90°
• β: 91.576 ± 0.003°
• γ: 90°
• Cell volume: 13279 ± 1.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.1239
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1694
• Weighted residual factors for all reflections included in the refinement: 0.1923
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No