Information card for entry 4115767

Structure parameters

• Common name: Cp*2Zr(C6H5)F
• Formula: C26 H35 F Zr
• Calculated formula: C26 H35 F Zr
• SMILES: [Zr]12345678(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)c1ccccc1
• 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: 16.5518 ± 0.0007 Å
• b: 17.2823 ± 0.0007 Å
• c: 18.9291 ± 0.0008 Å
• α: 82.373 ± 0.001°
• β: 67.39 ± 0.001°
• γ: 67.911 ± 0.001°
• Cell volume: 4631.2 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 0.765
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No