Information card for entry 4064068

Structure parameters

• Formula: C38 H44 Cl2 Hf
• Calculated formula: C38 H44 Cl2 Hf
• SMILES: [Hf]123456789(Cl)(Cl)[c]%10([cH]1[c]2([cH]3[c]4%10C([c]15[c]26[c]7(cc(cc2)C(C)(C)C)[c]28[c]91ccc(c2)C(C)(C)C)c1ccccc1)C(C)(C)C)C
• 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: 11.542 ± 0.001 Å
• b: 13.219 ± 0.001 Å
• c: 22.043 ± 0.003 Å
• α: 98.66 ± 0.01°
• β: 97.85 ± 0.01°
• γ: 91.23 ± 0.01°
• Cell volume: 3290.6 ± 0.6 ų
• Cell temperature: 110 ± 1 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections included in the refinement: 0.0443
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4063376
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No