Information card for entry 7110778

Structure parameters

• Formula: C38 H29 B F15 Ti
• Calculated formula: C38 H29 B F15 Ti
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ti]167892345[c]2([c]1([c]6([c]7([c]82C)C)C)C)C[B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1[F]9)F)F)F)F)C)C)C)C
• Title of publication: Reactions of permethylmetallocene alkyne complexes of titanium and zirconium with tris(perfluorophenyl)borane
• Authors of publication: Burlakov, Vladimir V.; Shur, Vladimir B.; Pellny, Paul-Michael; Arndt, Perdita; Baumann, Wolfgang; Spannenberg, Anke; Rosenthal, Uwe
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 3
• Pages of publication: 241
• a: 37.705 ± 0.008 Å
• b: 10.99 ± 0.002 Å
• c: 18.178 ± 0.004 Å
• α: 90°
• β: 106.48 ± 0.03°
• γ: 90°
• Cell volume: 7223 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1184
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections: 0.1159
• Weighted residual factors for significantly intense reflections: 0.1027
• Goodness-of-fit parameter for all reflections: 0.845
• Goodness-of-fit parameter for significantly intense reflections: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No