Information card for entry 4064475

Structure parameters

• Formula: C38.5 H55 Cl3 Fe P2 Zr
• Calculated formula: C38.5 H55 Cl3 Fe P2 Zr
• SMILES: [Zr]123456789(Cl)(Cl)[c]%10([cH]4[cH]3[cH]2[cH]1%10)[P]([Fe]1234(Cl)([P]([c]%105[cH]6[cH]7[cH]8[cH]9%10)(CC)CC)[C]5(=[C]4(C3([C]2(C15C)C)C)C)C)(CC)CC.c1(ccccc1)C.c1(ccccc1)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: 13.4937 ± 0.0007 Å
• b: 16.2298 ± 0.0007 Å
• c: 19.8791 ± 0.001 Å
• α: 68.1612 ± 0.0013°
• β: 86.4757 ± 0.0017°
• γ: 73.8148 ± 0.0014°
• Cell volume: 3876.6 ± 0.3 ų
• Cell temperature: 173.1 K
• Ambient diffraction temperature: 173.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No