Information card for entry 1506421

Structure parameters

• Formula: C34 H38 Cl2 Zr
• Calculated formula: C34 H38 Cl2 Zr
• SMILES: [Zr]12345678(Cl)(Cl)([cH]9[c]8%10[c]3([cH]2[c]19Cc1ccccc1)CCCCC%10)[cH]1[c]72[c]6([cH]5[c]41Cc1ccccc1)CCCCC2
• Title of publication: Unbridged Zirconium and Titanium Metallocenes with Seven- or Eight-Saturated Fused-Ring Ligands: a Route for the Synthesis of Stereoblock Polypropene
• Authors of publication: Losio, Simona; Zecchi, Gaetano; Bertini, Fabio; Sacchi, Maria Carmela; Bertolasi, Valerio; Polo, Eleonora
• Journal of publication: Macromolecules
• Year of publication: 2005
• Journal volume: 38
• Journal issue: 17
• Pages of publication: 7231
• a: 18.901 ± 0.002 Å
• b: 6.512 ± 0.001 Å
• c: 23.87 ± 0.003 Å
• α: 90°
• β: 94.54 ± 0.004°
• γ: 90°
• Cell volume: 2928.8 ± 0.7 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.224
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No