Information card for entry 4109798

Structure parameters

• Formula: C49 H31 B Br F20 Ta
• Calculated formula: C49 H31 B Br F20 Ta
• SMILES: [Ta]123456789%10([cH]%11[cH]1[cH]2[cH]3[c]4%11C(C)(C)[c]15[cH]6[c]7([cH]8[c]9([cH]%101)C)C)CCC.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.Brc1ccccc1
• 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: 16.061 ± 0.005 Å
• b: 18.029 ± 0.005 Å
• c: 17.237 ± 0.005 Å
• α: 90°
• β: 117.258 ± 0.005°
• γ: 90°
• Cell volume: 4437 ± 2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• 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: 0.0899
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No