Information card for entry 1559325

Structure parameters

• Common name: [(BDI)Nb(NAr)(μ-CO3)]2
• Chemical name: bis(μ2-carbonato-O,O?:O??)-bis(2,6-diisopropylphenyl)imino-bis(N,N?-bis(2,6-diisopropylphenyl)-3,5-dimethyl-B-diketiminato)-diniobium(V) hexamethydisiloxane solvate
• Formula: C96 H152 N6 Nb2 O8 Si4
• Calculated formula: C96 H152 N6 Nb2 O8 Si4
• SMILES: C1(=CC(C)=[N](c2c(cccc2C(C)C)C(C)C)[Nb]23(OC(O2)=[O][Nb]24(OC(O4)=[O]3)([N](=C(C=C(C)N2c2c(cccc2C(C)C)C(C)C)C)c2c(cccc2C(C)C)C(C)C)=Nc2c(cccc2C(C)C)C(C)C)(N1c1c(cccc1C(C)C)C(C)C)=Nc1c(cccc1C(C)C)C(C)C)C.C[Si](C)(C)O[Si](C)(C)C.C[Si](C)(C)O[Si](C)(C)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: 13.3294 ± 0.0012 Å
• b: 15.6578 ± 0.0014 Å
• c: 24.934 ± 0.002 Å
• α: 76.581 ± 0.004°
• β: 81.666 ± 0.004°
• γ: 83.559 ± 0.004°
• Cell volume: 4991.7 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No