Information card for entry 4076201

Structure parameters

• Formula: C42 H28 B F15 Zr
• Calculated formula: C42 H28 B F15 Zr
• SMILES: [Zr]123456789%10%11%12([F]c%13c([B](CC%11=[C]2=[CH2]1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c(F)c(F)c(F)c%13F)[c]1([cH]5[cH]4[c]2%12[c]31CCCC2)CC[c]16[c]27[c]8([cH]9[cH]%101)CCCC2
• 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: 11.918 ± 0.002 Å
• b: 16.028 ± 0.003 Å
• c: 18.801 ± 0.004 Å
• α: 90°
• β: 94.04 ± 0.03°
• γ: 90°
• Cell volume: 3582.5 ± 1.2 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: 0.045
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No