Information card for entry 7110779

Structure parameters

• Formula: C49 H44 B F15 Si Zr
• Calculated formula: C49 H44 B F15 Si Zr
• SMILES: [CH]1(=C(c2ccccc2)[Zr]234567891([c]1(C[B](c%10c(c(c(c(c%10F)F)F)F)F)(c%10c(c(c(c(c%10F)F)F)F)F)c%10c(c(c(c(c%10F)F)F)F)F)[c]2([c]3([c]4([c]51C)C)C)C)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C)[Si](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: 12.827 ± 0.003 Å
• b: 18.862 ± 0.004 Å
• c: 19.499 ± 0.004 Å
• α: 90°
• β: 94.26 ± 0.03°
• γ: 90°
• Cell volume: 4704.6 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1292
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.0607
• Goodness-of-fit parameter for all reflections: 0.717
• Goodness-of-fit parameter for significantly intense reflections: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No