Information card for entry 4111325

Structure parameters

• Formula: C20 H20 Cl2 O Zr2
• Calculated formula: C20 H20 Cl2 O Zr2
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Zr]16782345([cH]2[cH]8[cH]7[cH]6[cH]12)(Cl)O[Zr]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)([cH]1[cH]8[cH]7[cH]6[cH]51)Cl
• Title of publication: Mild and Selective Hydrozirconation of Amides to Aldehydes Using Cp2Zr(H)Cl: Scope and Mechanistic Insight
• Authors of publication: Jared T. Spletstoser; Jonathan M. White; Ashok Rao Tunoori; Gunda I. Georg
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 3408 - 3419
• a: 7.8384 ± 0.0004 Å
• b: 7.8384 ± 0.0004 Å
• c: 27.668 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1472.19 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No