Information card for entry 4076200

Structure parameters

• Formula: C32 H14 B F15 Ti
• Calculated formula: C32 H14 B F15 Ti
• SMILES: [Ti]123456789%10([CH2]=[C]1=C%10C[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Reactions of 1-Titana- and 1-Zirconacyclopent-3-ynes with Tris(pentafluorophenyl)borane†
• Authors of publication: Bach, Marc A.; Beweries, Torsten; Burlakov, Vladimir V.; Arndt, Perdita; Baumann, Wolfgang; Spannenberg, Anke; Rosenthal, Uwe; Bonrath, Werner
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 24
• Pages of publication: 5916
• a: 14.134 ± 0.003 Å
• b: 12.333 ± 0.003 Å
• c: 16.645 ± 0.003 Å
• α: 90°
• β: 95.55 ± 0.03°
• γ: 90°
• Cell volume: 2887.9 ± 1.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 0.817
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No