Information card for entry 4064721

Structure parameters

• Formula: C60 H55 B Cl2 F24 P2 Ru Zr
• Calculated formula: C60 H55 B Cl2 F24 P2 Ru Zr
• SMILES: [Ru]123456([Cl][Zr]789%10%11%12%13%14(Cl)([c]%15([P]1(CC)CC)[cH]7[cH]8[cH]9[cH]%10%15)[c]1([cH]%11[cH]%12[cH]%13[cH]%141)[P]2(CC)CC)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Propargylic Substitution Reaction Catalyzed by Group IV (Ti, Zr, Hf)‒Ru Heterobimetallic Complexes
• Authors of publication: Miyazaki, Takamasa; Tanabe, Yoshiaki; Yuki, Masahiro; Miyake, Yoshihiro; Nishibayashi, Yoshiaki
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 11
• Pages of publication: 3194
• a: 13.4837 ± 0.0004 Å
• b: 19.4002 ± 0.0006 Å
• c: 24.6514 ± 0.0006 Å
• α: 90°
• β: 91.496 ± 0.0009°
• γ: 90°
• Cell volume: 6446.3 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.2002
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No