Information card for entry 4106822

Structure parameters

• Common name: tlgxr20
• Formula: C47 H67 N4 Nb
• Calculated formula: C47 H67 N4 Nb
• SMILES: CC1=CC(=[N](c2c(cccc2C(C)C)C(C)C)[Nb]2(C#[N]C(C)(C)C)(C(=C2c2ccccc2)C)(N1c1c(cccc1C(C)C)C(C)C)=NC(C)(C)C)C
• Title of publication: Z-Selective, Catalytic Internal Alkyne Semihydrogenation under H2/CO Mixtures by a Niobium(III) Imido Complex
• Authors of publication: Thomas L. Gianetti; Neil C. Tomson; John Arnold; Robert G. Bergman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 14904 - 14907
• a: 12.702 ± 0.003 Å
• b: 17.67 ± 0.004 Å
• c: 20.776 ± 0.005 Å
• α: 90°
• β: 100.094 ± 0.003°
• γ: 90°
• Cell volume: 4590.9 ± 1.9 ų
• Cell temperature: 154 ± 2 K
• Ambient diffraction temperature: 154 ± 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: 0.0449
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No