Information card for entry 1559316

Structure parameters

• Common name: (BDI)Nb(NAr)(N(tBu)CO2)
• Chemical name: (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: C50 H77 N4 Nb O3
• Calculated formula: C50 H77 N4 Nb O3
• SMILES: C1(=CC(C)=[N](c2c(cccc2C(C)C)C(C)C)[Nb]2(OC(=O)N2C(C)(C)C)(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: 18.1386 ± 0.0006 Å
• b: 13.7454 ± 0.0005 Å
• c: 19.8912 ± 0.0007 Å
• α: 90°
• β: 106.288 ± 0.001°
• γ: 90°
• Cell volume: 4760.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No