Information card for entry 4124767

Structure parameters

• Common name: bmkxr29
• Formula: C46 H68 N5 Nb
• Calculated formula: C46 H68 N5 Nb
• SMILES: C1(=CC(C)=[N](c2c(cccc2C(C)C)C(C)C)[Nb](C#[N]c2c(cccc2C)C)(N1c1c(cccc1C(C)C)C(C)C)(=NC(C)(C)C)=NC(C)(C)C)C
• Title of publication: Nitrene Metathesis and Catalytic Nitrene Transfer Promoted by Niobium Bis(imido) Complexes.
• Authors of publication: Kriegel, Benjamin M.; Bergman, Robert G.; Arnold, John
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 1
• Pages of publication: 52 - 55
• a: 12.2648 ± 0.0005 Å
• b: 20.8147 ± 0.0009 Å
• c: 17.2712 ± 0.0007 Å
• α: 90°
• β: 100.263 ± 0.002°
• γ: 90°
• Cell volume: 4338.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No