Information card for entry 4067957

Structure parameters

• Formula: C23.16 H44.47 I0.84 N4 Ta
• Calculated formula: C23.1571 H44.4713 I0.8429 N4 Ta
• SMILES: [Ta]12345(I)([N]C(C)(C)C)([N](=C(N1C(C)C)N(C)C)C(C)C)[c]1([c]2([c]5([c]4([c]31C)C)C)C)C.[Ta]12345(I)([N]C(C)(C)C)([N](=C(N1C(C)C)N(C)C)C(C)C)[c]1([c]2([c]5([c]4([c]31C)C)C)C)C.[Ta]12345(I)([N]C(C)(C)C)([N](=C(N1C(C)C)N(C)C)C(C)C)[c]1([c]2([c]5([c]4([c]31C)C)C)C)C.[Ta]12345(I)([N]C(C)(C)C)([N](=C(N1C(C)C)N(C)C)C(C)C)[c]1([c]2([c]5([c]4([c]31C)C)C)C)C.[Ta]12345(I)([N]C(C)(C)C)([N](=C(N1C(C)C)N(C)C)C(C)C)[c]1([c]2([c]5([c]4([c]31C)C)C)C)C.[Ta]12345(C)([N]C(C)(C)C)([N](=C(N1C(C)C)N(C)C)C(C)C)[c]1([c]2([c]5([c]4([c]31C)C)C)C)C
• Title of publication: Mononuclear Tantalum(IV, d1) Imido Complexes Supported by the Monocyclopentadienyl, Amidinate and Guanidinate Ligand Sets As Models to Explore Dinitrogen Fixation by “End-On-Bridged” Dinuclear {[Ta(IV, d1)]}2(μ-η1:η1-N2) Complexes
• Authors of publication: Yonke, Brendan L.; Keane, Andrew J.; Zavalij, Peter Y.; Sita, Lawrence R.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 1
• Pages of publication: 345
• a: 16.6809 ± 0.0014 Å
• b: 9.2788 ± 0.0008 Å
• c: 17.6464 ± 0.0015 Å
• α: 90°
• β: 91.054 ± 0.001°
• γ: 90°
• Cell volume: 2730.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0217
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections included in the refinement: 0.0451
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No