Information card for entry 4067481

Structure parameters

• Formula: C18 H25 P Se Zr
• Calculated formula: C18 H25 P Se Zr
• SMILES: [Se]1[Zr]23456789%10%11([cH]%12[cH]2[cH]3[cH]4[cH]5[cH]6[cH]7%12)[c]2(P=1(C(C)C)C(C)C)[cH]8[cH]9[cH]%10[cH]%112
• 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: 10.0011 ± 0.0002 Å
• b: 12.1287 ± 0.0004 Å
• c: 14.506 ± 0.0004 Å
• α: 90°
• β: 102.074 ± 0.002°
• γ: 90°
• Cell volume: 1720.66 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0417
• Weighted residual factors for all reflections included in the refinement: 0.0427
• Goodness-of-fit parameter for all reflections included in the refinement: 0.823
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No