Information card for entry 4114801

Structure parameters

• Formula: C29 H22 B F10 Ta
• Calculated formula: C29 H22 B F10 Ta
• SMILES: [Ta]123456789(C[B](C(=C1C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)([c]1([cH]2[cH]3[cH]4[cH]51)C)[c]1([cH]6[cH]7[cH]8[cH]91)C
• 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: 9.6947 ± 0.0006 Å
• b: 12.0858 ± 0.0008 Å
• c: 21.2732 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2492.5 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections included in the refinement: 0.0564
• Goodness-of-fit parameter for all reflections included in the refinement: 0.863
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No