Information card for entry 1559314

Structure parameters

• Common name: [(BDI)Nb(NtBu)(μ-S)]2
• Chemical name: bis(μ2-sulfido)-bis(N,N?-bis(2,6-diisopropylphenyl)-3,5-dimethyl-B-diketiminato)-diniobium(V)
• Formula: C66 H100 N6 Nb2 S2
• Calculated formula: C66 H100 N6 Nb2 S2
• SMILES: C1(=CC(C)=[N](c2c(cccc2C(C)C)C(C)C)[Nb]2(N1c1c(cccc1C(C)C)C(C)C)(=NC(C)(C)C)S[Nb]1([N](=C(C=C(C)N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)(=NC(C)(C)C)S2)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: 22.292 ± 0.005 Å
• b: 14.181 ± 0.005 Å
• c: 22.91 ± 0.005 Å
• α: 90 ± 0.005°
• β: 117.461 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 6426 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0244
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No