Information card for entry 7017872

Structure parameters

• Common name: (eta5-pentamethylcyclopendienyl)(eta2-N-2,6- dimethylphenyl(tert-butyl)iminoacyl) (oxo)tantalum
• Chemical name: (eta5-pentamethylcyclopendienyl)(eta2-N-2,6-dimethylphenyl(tert-butyl)iminoacyl) (oxo)tantalum
• Formula: C36 H52 Cl N2 O2 Ta
• Calculated formula: C36 H52 Cl N2 O2 Ta
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ta]12345(C(C(C)(C)C)=[N]1c1c(cccc1C)C)(=O)Cl)C)C)C)C.C(=O)(C(C)(C)C)Nc1c(cccc1C)C
• Title of publication: Oxygen extrusion from amidate ligands to generate terminal Ta[double bond, length as m-dash]O units under reducing conditions. How to successfully use amidate ligands in dinitrogen coordination chemistry.
• Authors of publication: Horrillo-Martinez, Patricia; Patrick, Brian O.; Schafer, Laurel L.; Fryzuk, Michael D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 5
• Pages of publication: 1609 - 1616
• a: 8.4087 ± 0.0008 Å
• b: 19.2914 ± 0.0017 Å
• c: 22.039 ± 0.002 Å
• α: 90°
• β: 94.868 ± 0.003°
• γ: 90°
• Cell volume: 3562.2 ± 0.6 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 6
• 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: 0.0299
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections included in the refinement: 0.0496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No