Information card for entry 4064722

Structure parameters

• Formula: C75 H65 B Cl2 F24 P2 Ru Zr
• Calculated formula: C75 H65 B Cl2 F24 P2 Ru Zr
• SMILES: [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)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.[c]123[cH]4[cH]5[cH]6[cH]1[Zr]17893456(Cl)(Cl)[c]3([cH]1[cH]7[cH]8[cH]93)[P]([Ru]1345([P]2(CC)CC)([c]2([c]1([c]3(C)[c]5([c]42C)C)C)C)=C=C=C(c1ccccc1)c1ccccc1)(CC)CC
• 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: 26.4405 ± 0.0005 Å
• b: 17.3997 ± 0.0004 Å
• c: 16.1581 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7433.6 ± 0.3 ų
• Cell temperature: 173.1 K
• Ambient diffraction temperature: 173.1 K
• Number of distinct elements: 8
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.1254
• 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