Information card for entry 4336213

Structure parameters

• Formula: C37 H47 Cl2 N4 Ta
• Calculated formula: C37 H47 Cl2 N4 Ta
• SMILES: [Ta]12(Cl)(Cl)(N(c3c(N1C(C)C)cc(cc3)C)c1c(N2C(C)C)cc(cc1)C)=Nc1ccc(cc1)C(C)(C)C.c1(ccccc1)C
• Title of publication: Tuning the Electronic and Steric Parameters of a Redox-Active Tris(amido) Ligand
• Authors of publication: Rui F. Munhá; Ryan A. Zarkesh; Alan F. Heyduk
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 11244 - 11255
• a: 9.5476 ± 0.0007 Å
• b: 12.9593 ± 0.0009 Å
• c: 14.6178 ± 0.001 Å
• α: 82.2726 ± 0.0008°
• β: 84.9424 ± 0.0008°
• γ: 81.0999 ± 0.0008°
• Cell volume: 1766.5 ± 0.2 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes