Information card for entry 4077691

Structure parameters

• Formula: C32 H22 B F15 O Zr
• Calculated formula: C32 H22 B F15 O Zr
• SMILES: [Zr]1234567([cH]8[cH]4[cH]3[cH]2[cH]18)(c1c(c(c(c(c1F)F)F)F)F)([CH2]=[C]5([CH]6=[CH]7B(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)C)[O](CC)CC
• Title of publication: Synthesis, Fluxionality, and Propene Insertion Reactions of Zirconium Boryldiene Complexes with Sterically Undemanding Cp Ligands
• Authors of publication: Corradi, Marco M.; Pindado, Gerardo Jiménez; Sarsfield, Mark J.; Thornton-Pett, Mark; Bochmann, Manfred
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 6
• Pages of publication: 1150
• a: 12.671 ± 0.0002 Å
• b: 11.974 ± 0.0001 Å
• c: 20.8219 ± 0.0003 Å
• α: 90°
• β: 99.093 ± 0.0008°
• γ: 90°
• Cell volume: 3119.45 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0334
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No