Information card for entry 7021596

Structure parameters

• Formula: C31 H45 Cl2 N Si Zr
• Calculated formula: C31 H45 Cl2 N Si Zr
• SMILES: [Zr]12345(Cl)(Cl)N(C(C)(C)C)[Si]([c]62[c]23cc3c(C(CCC3(C)C)(C)C)c[c]42[c]25[c]61cc(cc2)C(C)(C)C)(C)C
• Title of publication: Sterically expanded CGC catalysts: substituent effects on ethylene and α-olefin polymerization.
• Authors of publication: Chai, Jianfang; Abboud, Khalil A.; Miller, Stephen A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 25
• Pages of publication: 9139 - 9147
• a: 8.4408 ± 0.0015 Å
• b: 12.349 ± 0.002 Å
• c: 30.17 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3144.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0249
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No