Information card for entry 4066025

Structure parameters

• Formula: C40 H55 N4 Nb O2
• Calculated formula: C40 H55 N4 Nb O2
• SMILES: [Nb]1(=NC(C)(C)C)(N(c2c(cccc2C(C)C)C(C)C)C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)([n]1ccccc1)(C#[O])C#[O]
• Title of publication: Synthesis, Characterization, and Reactions of Isolable (β-Diketiminato)Nb(III) Imido Complexes.
• Authors of publication: Tomson, Neil C.; Arnold, John; Bergman, Robert G.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 5010 - 5025
• a: 9.1591 ± 0.0012 Å
• b: 35.775 ± 0.005 Å
• c: 11.6279 ± 0.0015 Å
• α: 90°
• β: 93.587 ± 0.002°
• γ: 90°
• Cell volume: 3802.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 135 ± 2 K
• Number of distinct elements: 5
• 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: 0.0729
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No