Information card for entry 1559327

Structure parameters

• Common name: (κ1-BDI)Nb(NtBu)(NHtBu)(SCPh3)
• Chemical name: (tert-butyl)amino-(tert-butyl)imino-(triphenylmethylthiolato)-(N-(4-((2,6-diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylanilido)-niobium(V)
• Formula: C56 H75 N4 Nb S
• Calculated formula: C56 H75 N4 Nb S
• SMILES: C(=C\C(=N\c1c(cccc1C(C)C)C(C)C)\C)(\C)N(c1c(cccc1C(C)C)C(C)C)[Nb](=NC(C)(C)C)(NC(C)(C)C)SC(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 13.4066 ± 0.0004 Å
• b: 13.5108 ± 0.0004 Å
• c: 14.4569 ± 0.0004 Å
• α: 101.715 ± 0.001°
• β: 96.702 ± 0.002°
• γ: 90.848 ± 0.002°
• Cell volume: 2544.57 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No