Information card for entry 4104269

Structure parameters

• Formula: C26 H31 Cl2 N4 O2 Ta
• Calculated formula: C26 H31 Cl2 N4 O2 Ta
• SMILES: [Ta]12(Cl)(Cl)(N(c3c(N1C(C)C)cc(OC)cc3)c1c(N2C(C)C)cc(OC)cc1)=Nc1ccccc1
• Title of publication: One- and Two-Electron Reactivity of a Tantalum(V) Complex with a Redox-Active Tris(amido) Ligand
• Authors of publication: Andy I. Nguyen; Karen J. Blackmore; Shawn M. Carter; Ryan A. Zarkesh; Alan F. Heyduk
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 3307 - 3316
• a: 9.3551 ± 0.0006 Å
• b: 9.843 ± 0.0007 Å
• c: 14.4426 ± 0.001 Å
• α: 94.5768 ± 0.0008°
• β: 97.6611 ± 0.0008°
• γ: 92.9604 ± 0.0009°
• Cell volume: 1311.22 ± 0.15 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0285
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No