Information card for entry 4111250

Structure parameters

• Formula: C34 H46 O Zr
• Calculated formula: C34 H46 O Zr
• SMILES: [Zr]123456789(OCCCC9)([c]9([cH]4[c]3([c]32[c]19cccc3)C(C)C)C(C)C)[c]1([c]28[c]7([c]6([cH]51)C(C)C)cccc2)C(C)C
• Title of publication: Carbon-Oxygen Bond Cleavage with η9,η5-Bis(indenyl)zirconium Sandwich Complexes
• Authors of publication: Christopher A. Bradley; Luis F. Veiros; Doris Pun; Emil Lobkovsky; Ivan Keresztes; Paul J. Chirik
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 16600 - 16612
• a: 10.6205 ± 0.0011 Å
• b: 15.3659 ± 0.0016 Å
• c: 18.2945 ± 0.0018 Å
• α: 90°
• β: 105.487 ± 0.004°
• γ: 90°
• Cell volume: 2877.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No