Information card for entry 4067479

Structure parameters

• Formula: C39 H50 O3 P2 W Zr2
• Calculated formula: C39 H50 O3 P2 W Zr2
• SMILES: [W]1([P]([c]23[Zr]456789%10%11%12([CH]%13=[CH]5[CH]6=[CH]7[CH]8=[CH]9C%10%13)[cH]3[cH]%11[cH]%12[cH]24)(C(C)C)C(C)C)([P]([c]23[cH]4[cH]5[Zr]6789%10%11%1234([O]#C1)([CH]1=[CH]%10C9[CH]8=[CH]7[CH]6=[CH]%121)[cH]5[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: 10.0147 ± 0.0011 Å
• b: 31.168 ± 0.003 Å
• c: 12.0319 ± 0.0012 Å
• α: 90°
• β: 105.642 ± 0.012°
• γ: 90°
• Cell volume: 3616.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 0.441
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No