Information card for entry 7002580

Structure parameters

• Formula: C22 H30 Cl2 Zr
• Calculated formula: C22 H30 Cl2 Zr
• SMILES: [Zr]123456789(Cl)(Cl)[c]%10([cH]1[c]2([cH]3[cH]4%10)CC=CC[c]17[cH]6[c]5([cH]9[cH]81)C(C)(C)C)C(C)(C)C
• Title of publication: Ring-closing metathesis of sterically congested functionalized zirconocenes‒ethene polymerization catalysts derived from related bridged and open metallocenes
• Authors of publication: Tumay, Tülay Aslı; Kehr, Gerald; Fröhlich, Roland; Erker, Gerhard
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 41
• Pages of publication: 8923 - 8928
• a: 10.9542 ± 0.0002 Å
• b: 7.4462 ± 0.0002 Å
• c: 26.3865 ± 0.0007 Å
• α: 90°
• β: 90.954 ± 0.001°
• γ: 90°
• Cell volume: 2151.97 ± 0.09 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0948
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.2017
• Weighted residual factors for all reflections included in the refinement: 0.2118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No