Information card for entry 4078336

Structure parameters

• Formula: C29 H20 B F10 N
• Calculated formula: C29 H20 B F10 N
• SMILES: [B]([NH2]C(C)(C)C)(C1c2ccccc2c2ccccc12)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• 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: 13.677 ± 0.002 Å
• b: 9.723 ± 0.0012 Å
• c: 19.898 ± 0.002 Å
• α: 90°
• β: 108.908 ± 0.009°
• γ: 90°
• Cell volume: 2503.3 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0442
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections: 0.1164
• Weighted residual factors for significantly intense reflections: 0.1155
• Goodness-of-fit parameter for all reflections: 1.135
• Goodness-of-fit parameter for significantly intense reflections: 1.143
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No