Information card for entry 4114803

Structure parameters

• Formula: C32 H20 B F10 Ta
• Calculated formula: C32 H20 B F10 Ta
• SMILES: [Ta]123456789(=C(C(=C[B](c%10c(F)c(F)c(F)c(F)c%10F)(c%10c(F)c(F)c(F)c(F)c%10F)[H]9)C)c9ccccc9)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Synthesis and Chemistry of Zwitterionic Tantala-3-boratacyclopentenes: Olefin-like Reactivity of a Borataalkene Ligand
• Authors of publication: Kevin S. Cook; Warren E. Piers; Robert McDonald
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 5411 - 5418
• a: 12.592 ± 0.0006 Å
• b: 11.5277 ± 0.0006 Å
• c: 19.4942 ± 0.0009 Å
• α: 90°
• β: 108.217 ± 0.0011°
• γ: 90°
• Cell volume: 2687.9 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.0481
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No