Information card for entry 4067478

Structure parameters

• Formula: C36 H50 Au Cl P2 Zr2
• Calculated formula: C36 H50 Au Cl P2 Zr2
• SMILES: [Au]1[P]([c]23[Zr]456789%10%11%12([Cl][Zr]%13%14%15%16%17%18%19%20%21%22([cH]%23[cH]%13[cH]%14[cH]%15[cH]%16[cH]%17[cH]%18%23)[c]%13([cH]%22[cH]%21[cH]%20[cH]%19%13)[P]1(C(C)C)C(C)C)([cH]1[cH]9[cH]8[cH]7[cH]6[cH]5[cH]41)[cH]2[cH]%10[cH]%11[cH]3%12)(C(C)C)C(C)C
• 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: 11.2225 ± 0.001 Å
• b: 11.2225 ± 0.001 Å
• c: 28.17 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3547.9 ± 0.6 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0435
• Weighted residual factors for all reflections included in the refinement: 0.0454
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No