Information card for entry 4073314

Structure parameters

• Formula: C33 H54 O Ti Zr
• Calculated formula: C33 H54 O Ti Zr
• SMILES: [Zr]12345678(O[Ti]9%10%11%12([c]%13([c]9([c]%10([c]%11([c]%12%13C)C)C)C)C)(C)C)([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)([c]1([c]5([c]6([c]7([c]81C)C)C)C)C)C
• Title of publication: Oxygen Effect in Heterobimetallic Catalysis: The Zr−O−Ti System as an Excellent Example for Olefin Polymerization‡
• Authors of publication: Gurubasavaraj, Prabhuodeyara M.; Roesky, Herbert W.; Sharma, Prabhuodeyara M. Veeresha; Oswald, Rainer B.; Dolle, Volker; Herbst-Irmer, Regine; Pal, Aritra
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 14
• Pages of publication: 3346
• a: 8.601 ± 0.002 Å
• b: 15.399 ± 0.002 Å
• c: 23.084 ± 0.003 Å
• α: 90°
• β: 94.41 ± 0.02°
• γ: 90°
• Cell volume: 3048.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No