Information card for entry 7005077

Structure parameters

• Formula: C46 H55 Cl2 O4.5 Si2 Ti2
• Calculated formula: C46 H55 Cl2 O4.5 Si2 Ti2
• SMILES: [Ti]12345(Cl)(O[Ti]6789(Cl)(O[Si](O[Si](O1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[c]1([c]9([c]8([c]7([c]61C)C)C)C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.O(CC)CC
• Title of publication: Synthesis and characterization of complexes containing Ti-O-Si moieties. Catalytic activity in olefin epoxidation.
• Authors of publication: Fandos, Rosa; Gallego, Beatriz; Otero, Antonio; Rodríguez, Ana; Ruiz, María José; Terreros, Pilar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 8
• Pages of publication: 871 - 877
• a: 10.959 ± 0.003 Å
• b: 18.851 ± 0.005 Å
• c: 23.007 ± 0.006 Å
• α: 82.568 ± 0.005°
• β: 80.411 ± 0.005°
• γ: 82.677 ± 0.005°
• Cell volume: 4620 ± 2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 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: 0.1799
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No