Information card for entry 7111157

Structure parameters

• Formula: C110 H202 O27 Si16 Ti3
• Calculated formula: C110 H202 O27 Si16 Ti3
• SMILES: O1[Si]2(O[Si]3(O[Si]4(O[Si](O[Si](O[Si]1(O[Si](O3)(O[Si](C)(C)C)C1CCCCC1)C1CCCCC1)(O[Ti]1(O[Ti]3(O[Si]5(O[Si]6(O[Si]7(O[Si](O[Si](O[Si](O5)(O7)C5CCCCC5)(O3)C3CCCCC3)(O[Si](O6)(O[Si](C)(C)C)C3CCCCC3)C3CCCCC3)C3CCCCC3)C3CCCCC3)C3CCCCC3)O[Ti]356789%10%11(O1)([c]1([c]3([c]5([c]6([c]71C)C)C)C)C)[c]1([c]8([c]9([c]%10([c]%111C)C)C)C)C)O4)C1CCCCC1)(O2)C1CCCCC1)C1CCCCC1)C1CCCCC1)C1CCCCC1
• Title of publication: A novel route to advanced model systems for silica-immobilized olefin polymerization catalysts
• Authors of publication: Edelmann, Frank T.; Gießmann, Stephan; Fischer, Axel
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 21
• Pages of publication: 2153
• a: 61.6208 ± 0.0006 Å
• b: 15.6174 ± 0.0006 Å
• c: 15.3123 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14735.9 ± 1 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1851
• Residual factor for significantly intense reflections: 0.1189
• Weighted residual factors for significantly intense reflections: 0.2995
• Weighted residual factors for all reflections included in the refinement: 0.345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No