Information card for entry 4078339

Structure parameters

• Formula: C17 H4 B Cl3 F10 Ti
• Calculated formula: C17 H4 B Cl3 F10 Ti
• SMILES: [Ti]1234(Cl)(Cl)(Cl)[c]5(B(c6c(c(c(c(c6F)F)F)F)F)c6c(c(c(c(c6F)F)F)F)F)[cH]1[cH]2[cH]3[cH]45
• Title of publication: Synthesis of Cyclopentadienyl-, Indenyl-, and Fluorenylbis(pentafluorophenyl)boranes as Ligands in Titanium and Zirconium Half-Sandwich Complexes. The Crystal Structures of C13H9B(C6F5)2·t-BuNH2, C13H8SiMe3B(C6F5)2, and {η5-C5H4B(C6F5)2}TiCl3
• Authors of publication: Duchateau, Robbert; Lancaster, Simon J.; Thornton-Pett, Mark; Bochmann, Manfred
• Journal of publication: Organometallics
• Year of publication: 1997
• Journal volume: 16
• Journal issue: 23
• Pages of publication: 4995
• a: 10.1617 ± 0.0006 Å
• b: 19.0088 ± 0.0011 Å
• c: 10.396 ± 0.0008 Å
• α: 90°
• β: 104.342 ± 0.006°
• γ: 90°
• Cell volume: 1945.5 ± 0.2 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.0326
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for all reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.0617
• Goodness-of-fit parameter for all reflections: 1.09
• Goodness-of-fit parameter for significantly intense reflections: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No