Information card for entry 2104983

Structure parameters

• Formula: C24 H46 N Ta
• Calculated formula: C24 H46 N Ta
• SMILES: [Ta]1234(=NC(C)(C)C)(CC(C)(C)C)(CC(C)(C)C)[c]5([c]3([c]4([c]2([c]51C)C)C)C)C
• Title of publication: Effects of the [OC~6~F~5~] moiety upon structural geometry: crystal structures of half-sandwich tantalum(V) aryloxide complexes from reaction of Cp*Ta(N^<i>t^</i>Bu)(CH~2~<i>R</i>)~2~ with pentafluorophenol
• Authors of publication: Cole, Jacqueline M.; Chan, Michael C. W.; Gibson, Vernon C.; Howard, Judith A. K.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: 416 - 424
• a: 9.083 ± 0.002 Å
• b: 16.216 ± 0.003 Å
• c: 16.872 ± 0.003 Å
• α: 90°
• β: 99.76 ± 0.03°
• γ: 90°
• Cell volume: 2449.1 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0695
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes