Information card for entry 4064724

Structure parameters

• Formula: C75 H65 B F24 Fe P2 Ru
• Calculated formula: C75 H65 B F24 Fe P2 Ru
• SMILES: [Ru]12345([P]([c]67[Fe]89%10%11%12%13%14([cH]6[cH]8[cH]9[cH]7%10)[c]6([cH]%11[cH]%12[cH]%13[cH]%146)[P]1(CC)CC)(CC)CC)(=C=C=C(c1ccccc1)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)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: 16.0143 ± 0.0003 Å
• b: 16.5647 ± 0.0003 Å
• c: 17.0842 ± 0.0004 Å
• α: 110.207 ± 0.0007°
• β: 109.227 ± 0.0007°
• γ: 107.968 ± 0.0007°
• Cell volume: 3530.56 ± 0.13 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for all reflections included in the refinement: 0.0857
• 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