Information card for entry 4115766

Structure parameters

• Common name: Cp*2Zr(o-C6H4F)H
• Formula: C26 H35 F Zr
• Calculated formula: C26 H35 F Zr
• SMILES: [ZrH]12345678(c9c(F)cccc9)([c]9([c]1([c]2([c]3([c]49C)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: 16.6842 ± 0.0007 Å
• b: 9.4119 ± 0.0004 Å
• c: 14.7948 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2323.23 ± 0.17 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1978
• Weighted residual factors for all reflections included in the refinement: 0.2013
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No