Information card for entry 4104270

Structure parameters

• Formula: C36.5 H40 Cl2 N5 O2 Ta
• Calculated formula: C36.5 H40 Cl2 N5 O2 Ta
• SMILES: [Ta]12(Cl)(Cl)(N(c3c(N1C(C)C)cc(OC)cc3)c1c(N2C(C)C)cc(OC)cc1)=NN=C(c1ccccc1)c1ccccc1.c1(ccccc1)C
• 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: 14.5899 ± 0.0006 Å
• b: 15.5065 ± 0.0006 Å
• c: 16.2442 ± 0.0007 Å
• α: 80.14 ± 0.0005°
• β: 73.7726 ± 0.0005°
• γ: 87.8341 ± 0.0005°
• Cell volume: 3476.3 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0234
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections included in the refinement: 0.047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No