Information card for entry 4120633

Structure parameters

• Common name: Complex 7
• Formula: C45 H67 N4 Nb
• Calculated formula: C45 H67 N4 Nb
• SMILES: CC1=CC(C)=[N](c2c(cccc2C(C)C)C(C)C)[Nb](N1c1c(cccc1C(C)C)C(C)C)(=NC(C)(C)C)=Nc1c(cccc1C(C)C)C(C)C
• Title of publication: Reaction of (Bisimido)niobium(V) Complexes with Organic Azides: [3 + 2] Cycloaddition and Reversible Cleavage of β-Diketiminato Ligands Involving Nitrene Transfer.
• Authors of publication: Obenhuber, Andreas H.; Gianetti, Thomas L.; Berrebi, Xavier; Bergman, Robert G.; Arnold, John
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 8
• Pages of publication: 2994
• a: 11.4761 ± 0.0008 Å
• b: 17.2593 ± 0.0012 Å
• c: 21.9265 ± 0.0014 Å
• α: 90°
• β: 94.514 ± 0.004°
• γ: 90°
• Cell volume: 4329.5 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No