Information card for entry 4111231

Structure parameters

• Formula: C18 H32 Cl2 N2 Ta
• Calculated formula: C18 H32 Cl2 N2 Ta
• SMILES: [Ta]12345(Cl)(Cl)([c]6([c]1([c]2([c]3([c]46C)C)C)C)C)[N](=C(N5C(C)C)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: 8.4436 ± 0.0004 Å
• b: 15.2546 ± 0.0007 Å
• c: 17.8663 ± 0.0008 Å
• α: 68.504 ± 0.001°
• β: 77.232 ± 0.001°
• γ: 81.612 ± 0.001°
• Cell volume: 2082.89 ± 0.17 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0357
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0624
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No