Information card for entry 4064719

Structure parameters

• Formula: C36 H59 Cl3 Hf P2 Ru
• Calculated formula: C36 H59 Cl3 Hf P2 Ru
• SMILES: [Hf]123456789(Cl)(Cl)[c]%10([P]([Ru]%11%12%13%14(Cl)([P]([c]%155[c]6([c]7([c]8([c]9%15C)C)C)C)(CC)CC)[c]5([c]%11([c]%12([c]%13([c]%145C)C)C)C)C)(CC)CC)[c]1([c]2([c]3([c]4%10C)C)C)C
• 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: 17.8679 ± 0.0006 Å
• b: 8.5853 ± 0.0003 Å
• c: 24.4842 ± 0.0008 Å
• α: 90°
• β: 90.552 ± 0.0011°
• γ: 90°
• Cell volume: 3755.7 ± 0.2 ų
• Cell temperature: 173.1 K
• Ambient diffraction temperature: 173.1 K
• Number of distinct elements: 6
• 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: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.1453
• 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