Information card for entry 4064481

Structure parameters

• Formula: C29 H46 Fe P2 Zr
• Calculated formula: C29 H46 Fe P2 Zr
• SMILES: [Zr]123456789%10%11%12([Fe]%13%14%15%16([P]1([c]13[cH]4[cH]5[cH]6[cH]71)(CC)CC)([P]2([c]18[cH]9[cH]%10[cH]%11[cH]%121)(CC)CC)[c]1([c]%13([c]%14([c]%15([c]%161C)C)C)C)C)C
• Title of publication: Synthesis of Group IV (Zr, Hf)−Group VIII (Fe, Ru) Heterobimetallic Complexes Bearing Metallocenyl Diphosphine Moieties and Their Application to Catalytic Dehydrogenation of Amine−Boranes
• 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: 8
• Pages of publication: 2394
• a: 10.2584 ± 0.0005 Å
• b: 17.8696 ± 0.001 Å
• c: 15.2502 ± 0.0008 Å
• α: 90°
• β: 90.7531 ± 0.0013°
• γ: 90°
• Cell volume: 2795.3 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.1196
• 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