Information card for entry 4063377

Structure parameters

• Formula: C32 H40 Cl2 Zr
• Calculated formula: C32 H40 Cl2 Zr
• SMILES: [Zr]123456789(Cl)(Cl)[c]%10(C[c]%115[c]56ccc(C(C)(C)C)c[c]75[c]58[c]9%11ccc(c5)C(C)(C)C)[c]1(C)[cH]2[c]3(C(C)(C)C)[cH]4%10
• Title of publication: Chiral-at-ansa-Bridged Group 4 Metallocene Complexes {(R1R2C)-(3,6-tBu2Flu)(3-R3-5-Me-C5H2)}MCl2: Synthesis, Structure, Stereochemistry, and Use in Highly Isoselective Propylene Polymerization
• Authors of publication: Kirillov, Evgeny; Marquet, Nicolas; Bader, Manuela; Razavi, Abbas; Belia, Vincenzo; Hampel, Frank; Roisnel, Thierry; Gladysz, John A.; Carpentier, Jean-François
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 2
• Pages of publication: 263 - 272
• a: 10.4377 ± 0.0002 Å
• b: 21.6825 ± 0.0006 Å
• c: 13.6979 ± 0.0003 Å
• α: 90°
• β: 106.509 ± 0.001°
• γ: 90°
• Cell volume: 2972.25 ± 0.12 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No