Information card for entry 4115763

Structure parameters

• Common name: Cp*2ZrH2
• Formula: C20 H32 Zr
• Calculated formula: C20 H32 Zr
• SMILES: [ZrH2]12345678([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C
• Title of publication: Aliphatic and Aromatic Carbon-Fluorine Bond Activation with Cp*2ZrH2: Mechanisms of Hydrodefluorination
• Authors of publication: Bradley M. Kraft; Rene J. Lachicotte; William D. Jones
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 10973 - 10979
• a: 15.7317 ± 0.0008 Å
• b: 15.5288 ± 0.0008 Å
• c: 15.6907 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3833.2 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No