Information card for entry 7017869

Structure parameters

• Common name: Trichlorido(eta5-pentamethylcyclopendienyl) (eta3-N-2,6- dimethylphenyl(tert-butyl)amidate)tantalum
• Chemical name: Trichlorido(eta5-pentamethylcyclopendienyl) (eta3-N-2,6-dimethylphenyl(tert-butyl)amidate)tantalum
• Formula: C23 H33 Cl3 N O Ta
• Calculated formula: C23 H33 Cl3 N O Ta
• SMILES: C1(C(C)(C)C)=[N](c3c(cccc3C)C)[Ta]2345([c]6([c]2([c]5([c]4([c]36C)C)C)C)C)(O1)(Cl)(Cl)Cl
• 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: 11.665 ± 0.002 Å
• b: 15.049 ± 0.003 Å
• c: 28.516 ± 0.005 Å
• α: 90°
• β: 100.859 ± 0.01°
• γ: 90°
• Cell volume: 4916.2 ± 1.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.267
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No