Information card for entry 4114965

Structure parameters

• Formula: C51.5 H59 F3 N2 O3 S Ta
• Calculated formula: C53 H59 F3 N2 O3 S Ta
• Title of publication: Reversible Intramolecular Hydride Transfer between Tantalum and an Aromatic Ring: An η5-Cyclohexadienyl Complex as a Masked Hydride
• Authors of publication: John Gavenonis; T. Don Tilley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 8536 - 8537
• a: 10.9651 ± 0.0004 Å
• b: 15.8166 ± 0.0005 Å
• c: 27.5663 ± 0.0009 Å
• α: 90°
• β: 95.869 ± 0.001°
• γ: 90°
• Cell volume: 4755.8 ± 0.3 ų
• Cell temperature: 158.2 K
• Ambient diffraction temperature: 158.2 K
• Number of distinct elements: 7
• 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: 0.0714
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for all reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0357
• Weighted residual factors for all reflections included in the refinement: 0.0357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No