Information card for entry 4075421

Structure parameters

• Formula: C22 H26 Cl2 Zr
• Calculated formula: C22 H26 Cl2 Zr
• SMILES: [Zr]12345678(Cl)(Cl)([cH]9[c]1([cH]2[cH]3[c]49C(=C)C)C(=C)C)[cH]1[c]8([cH]7[cH]6[c]51C(=C)C)C(=C)C
• Title of publication: [2+2]-Cycloaddition and Subsequentmeso/racansa-Metallocene Interconversion by Photolysis of a Bis(1,3-dialkenylcyclopentadienyl)zirconium Complex
• Authors of publication: Paradies, Jan; Fröhlich, Roland; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 16
• Pages of publication: 3920
• a: 11.92 ± 0.001 Å
• b: 13.579 ± 0.001 Å
• c: 13.236 ± 0.001 Å
• α: 90°
• β: 101.85 ± 0.01°
• γ: 90°
• Cell volume: 2096.7 ± 0.3 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 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: 0.04
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No