Information card for entry 1549856

Structure parameters

• Formula: C32 H49 Cl2 N Si Ti
• Calculated formula: C32 H49 Cl2 N Si Ti
• SMILES: [Ti]12345(Cl)(Cl)N([Si]([c]61[c]2([c]3([c]14c(c(c(c([c]561)C)C)C)C)C)C)(C)C)c1ccc(cc1)C(C)(C)C.CCCCC
• Title of publication: Group 4 permethylindenyl constrained geometry complexes for ethylene polymerisation catalysis
• Authors of publication: Williams, Thomas J.; Buffet, Jean-Charles; Turner, Zoë R.; O'Hare, Dermot
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 21
• Pages of publication: 5454
• a: 9.966 ± 0.0002 Å
• b: 12.4507 ± 0.0004 Å
• c: 15.2615 ± 0.0004 Å
• α: 112.445 ± 0.003°
• β: 108.902 ± 0.002°
• γ: 90.786 ± 0.002°
• Cell volume: 1635.29 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.5 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No