Information card for entry 4064720

Structure parameters

• Formula: C23 H33 Cl3 P2 Ru Zr
• Calculated formula: C23 H33 Cl3 P2 Ru Zr
• SMILES: [Ru]12345(Cl)([P]([c]67[Zr]89%10%11%12%13%14(Cl)(Cl)([cH]6[cH]8[cH]9[cH]7%10)[c]6([cH]%14[cH]%13[cH]%12[cH]%116)[P]1(CC)CC)(CC)CC)[cH]1[cH]2[cH]3[cH]4[cH]51
• 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: 13.5738 ± 0.0006 Å
• b: 19.363 ± 0.0007 Å
• c: 19.8907 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5227.9 ± 0.3 ų
• Cell temperature: 173.1 K
• Ambient diffraction temperature: 173.1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.1328
• 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