Information card for entry 4067959

Structure parameters

• Formula: C48 H74 N6 S2 Ta2
• Calculated formula: C48 H74 N6 S2 Ta2
• SMILES: [Ta]12345([N]#[N][Ta]6789%10(Sc%11ccccc%11)([N](=C(N6C(C)C)C)C(C)C)[c]6([c]7([c]8([c]9([c]%106C)C)C)C)C)(Sc6ccccc6)([N](=C(N1C(C)C)C)C(C)C)[c]1([c]2([c]3([c]4([c]51C)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: 13.3696 ± 0.0016 Å
• b: 13.9845 ± 0.0017 Å
• c: 25.723 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4809.4 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0177
• Residual factor for significantly intense reflections: 0.0168
• Weighted residual factors for significantly intense reflections: 0.0352
• Weighted residual factors for all reflections included in the refinement: 0.0355
• 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: No
• Has Fobs: No