Information card for entry 4326465

Structure parameters

• Formula: C41 H70 N O4 Ta
• Calculated formula: C41 H70 N O4 Ta
• SMILES: [Ta]12(N(c3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)c1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)(OC(C)(C)C)OC(C)(C)C.CCCCC
• Title of publication: Designing Catalysts for Nitrene Transfer Using Early Transition Metals and Redox-Active Ligands
• Authors of publication: Alan F. Heyduk; Ryan A. Zarkesh; Andy I. Nguyen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 9849 - 9863
• a: 9.9363 ± 0.0011 Å
• b: 20.418 ± 0.002 Å
• c: 20.47 ± 0.002 Å
• α: 90°
• β: 92.0886 ± 0.0015°
• γ: 90°
• Cell volume: 4150.2 ± 0.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No