Information card for entry 4106821

Structure parameters

• Common name: tlg-1-178
• Formula: C48 H60 N3 Nb O
• Calculated formula: C48 H60 N3 Nb O
• SMILES: CC1=CC(=[N](c2c(cccc2C(C)C)C(C)C)[Nb]2(C#[O])([C](#[C]2c2ccccc2)c2ccccc2)(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: 15.246 ± 0.005 Å
• b: 18.113 ± 0.006 Å
• c: 15.847 ± 0.005 Å
• α: 90°
• β: 98.388 ± 0.007°
• γ: 90°
• Cell volume: 4329 ± 2 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 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: 0.0598
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No