Information card for entry 4067480

Structure parameters

• Formula: C39 H50 O3 P2 W Zr2
• Calculated formula: C39 H50 O3 P2 W Zr2
• SMILES: [Zr]123456789%10([cH]%11[cH]5[cH]6[cH]7[cH]8[cH]9[cH]%10%11)[c]5([cH]1[cH]2[cH]3[cH]45)[P](C(C)C)(C(C)C)[W]1([P]([c]23[cH]4[Zr]56789%10%11%123([O]#C1)([cH]1[cH]9[cH]8[cH]7[cH]6[cH]5[cH]1%12)[cH]4[cH]%10[cH]2%11)(C(C)C)C(C)C)(C#[O])C#[O]
• Title of publication: Ambiphilic Reactivity of a Phosphane-Functionalized Cycloheptatrienyl−Cyclopentadienyl Zirconium Sandwich Complex
• Authors of publication: Büschel, Susanne; Daniliuc, Constantin; Jones, Peter G.; Tamm, Matthias
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 3
• Pages of publication: 671
• a: 10.8096 ± 0.0003 Å
• b: 11.7868 ± 0.0002 Å
• c: 16.4711 ± 0.0003 Å
• α: 94.885 ± 0.002°
• β: 107.504 ± 0.002°
• γ: 110.107 ± 0.002°
• Cell volume: 1837.31 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0321
• Weighted residual factors for all reflections included in the refinement: 0.0326
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No