Information card for entry 4067415

Structure parameters

• Formula: C22 H18 Cl2 Zr
• Calculated formula: C22 H18 Cl2 Zr
• SMILES: [Zr]12345678(Cl)(Cl)([c]9([cH]4[c]43[c]2([cH]19)cccc4)C=C)[c]1([cH]5[c]26cccc[c]72[cH]81)C=C
• Title of publication: Functional Group Chemistry at the Group 4 Bent Metallocene Framework: [2+2] Cycloaddition of the Parent Bis(vinyl-Cp/vinyl-Ind)ZrCl2Systems
• Authors of publication: Greger, Ingo; Kehr, Gerald; Fröhlich, Roland; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 4
• Pages of publication: 860
• a: 8.4432 ± 0.0003 Å
• b: 14.5666 ± 0.0007 Å
• c: 14.9388 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1837.3 ± 0.15 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1534
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No