Information card for entry 4109800

Structure parameters

• Formula: C43.73 H25.38 B Br0.09 F20 O Ta
• Calculated formula: C43.733 H25.377 B Br0.089 F20 O Ta
• Title of publication: Structure and Reactivity of the β-Agostic [ansa-Cp-arene]Ta(nPr) Cation: Ambivalent Behavior Induced by Intramolecular Arene Coordination
• Authors of publication: Edwin Otten; Auke Meetsma; Bart Hessen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 10100 - 10101
• a: 14.8967 ± 0.0008 Å
• b: 15.2744 ± 0.0008 Å
• c: 17.686 ± 0.001 Å
• α: 90°
• β: 94.5624 ± 0.0009°
• γ: 90°
• Cell volume: 4011.5 ± 0.4 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0443
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No