Information card for entry 4066024

Structure parameters

• Formula: C60 H77 N6 Nb
• Calculated formula: C60 H77 N6 Nb
• 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)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C
• 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: 17.2167 ± 0.0014 Å
• b: 15.6332 ± 0.0014 Å
• c: 20.637 ± 0.0017 Å
• α: 90°
• β: 103.469 ± 0.005°
• γ: 90°
• Cell volume: 5401.7 ± 0.8 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: 0.0518
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.34
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No