Information card for entry 4111230

Structure parameters

• Formula: C23 H42 N2 Ta
• Calculated formula: C23 H42 N2 Ta
• SMILES: [Ta]12345(CC(C)(C)C)(N(C(=C)N1C(C)C)C(C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: High-Oxidation-State Neutral and Cationic Tantalum(IV) Alkyl Complexes That Are Stable toward β-Hydrogen and β-Methyl Eliminations
• Authors of publication: Albert Epshteyn; Peter Y. Zavalij; Lawrence R. Sita
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 16052 - 16053
• a: 9.0554 ± 0.0012 Å
• b: 9.7804 ± 0.0013 Å
• c: 14.465 ± 0.002 Å
• α: 90.119 ± 0.002°
• β: 90.426 ± 0.002°
• γ: 107.075 ± 0.002°
• Cell volume: 1224.6 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0231
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0473
• Weighted residual factors for all reflections included in the refinement: 0.0482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No