Information card for entry 7017873

Structure parameters

• Common name: (eta5-pentamethylcyclopendienyl)(eta3-N-2,6- dimethylphenyl(tert-butyl)amidate) (mu-eta1,eta1-dinitrogen)tantalum
• Chemical name: (eta5-pentamethylcyclopendienyl)(eta3-N-2,6-dimethylphenyl(tert-butyl)amidate) (mu-eta1,eta1-dinitrogen)tantalum
• Formula: C113 H156 Cl4 N8 O4 Ta4
• Calculated formula: C113 H156 Cl4 N8 O4 Ta4
• SMILES: [Ta]12345(Cl)(N=N[Ta]6789%10(Cl)([c]%11([c]7([c]9(C)[c]6([c]%10%11C)C)C)C)[O]=C(N8c6c(C)cccc6C)C(C)(C)C)([c]6([c]3([c]4([c]5([c]26C)C)C)C)C)N(C(=[O]1)C(C)(C)C)c1c(C)cccc1C.c1cccc(c1)C.c1c(cccc1)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: 10.798 ± 0.002 Å
• b: 18.392 ± 0.004 Å
• c: 28.086 ± 0.006 Å
• α: 93.87 ± 0.01°
• β: 93.34 ± 0.01°
• γ: 90.31 ± 0.01°
• Cell volume: 5555 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No