Information card for entry 4063375

Structure parameters

• Formula: C38 H44 Cl2 Hf
• Calculated formula: C38 H44 Cl2 Hf
• SMILES: [Hf]123456789(Cl)(Cl)[c]%10([c]1([cH]2[c]3(C(C)(C)C)[cH]4%10)C)C(c1ccccc1)[c]15[c]26ccc(C(C)(C)C)c[c]72[c]28[c]91ccc(c2)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: 11.0044 ± 0.0008 Å
• b: 26.201 ± 0.002 Å
• c: 11.5564 ± 0.0009 Å
• α: 90°
• β: 101.67 ± 0.002°
• γ: 90°
• Cell volume: 3263.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0443
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No