Information card for entry 4336217

Structure parameters

• Formula: C37 H38 Cl3 N3 O2 Ta
• Calculated formula: C37 H38 Cl3 N3 O2 Ta
• SMILES: [Ta]12(Cl)(Cl)(Cl)N(c3c(N1c1cc(cc(c1)C)C)cc(OC)cc3)c1c(N2c2cc(cc(c2)C)C)cc(OC)cc1.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: 7.9327 ± 0.0005 Å
• b: 22.8472 ± 0.0015 Å
• c: 19.0689 ± 0.0013 Å
• α: 90°
• β: 92.021 ± 0.001°
• γ: 90°
• Cell volume: 3453.9 ± 0.4 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No