Information card for entry 4115765

Structure parameters

• Common name: Cp*2ZrF2
• Formula: C20 H30 F2 Zr
• Calculated formula: C20 H30 F2 Zr
• SMILES: [Zr]12345678(F)(F)([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)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: 22.826 ± 0.0019 Å
• b: 20.6214 ± 0.0017 Å
• c: 16.1659 ± 0.0014 Å
• α: 90°
• β: 92.167 ± 0.002°
• γ: 90°
• Cell volume: 7603.9 ± 1.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.123
• Residual factor for significantly intense reflections: 0.0906
• Weighted residual factors for significantly intense reflections: 0.2242
• Weighted residual factors for all reflections included in the refinement: 0.2347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.446
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No