Information card for entry 4066788

Structure parameters

• Formula: C97 H177 Cl3 O26 Si16 Ti
• Calculated formula: C97 H177 Cl3 O26 Si16 Ti
• SMILES: [Ti]12(O[Si]3(O[Si@]4(O[Si@]5(O[Si](O1)(O[Si@]1(O[Si@@](O3)(O[Si](O4)(O[Si](O5)(O1)C1CCCCC1)C1CCCCC1)C1CCCCC1)C1CCCCC1)C1CCCCC1)C1CCCCC1)C1CCCCC1)C1CCCCC1)O[Si]1(O[Si@]3(O[Si@]4(O[Si](O2)(O[Si@]2(O[Si@@](O1)(O[Si](O3)(O[Si](O4)(O2)C1CCCCC1)C1CCCCC1)C1CCCCC1)C1CCCCC1)C1CCCCC1)C1CCCCC1)C1CCCCC1)C1CCCCC1.C(Cl)(Cl)Cl
• Title of publication: Synthesis and Catalytic Activity of Titanium Silsesquioxane Frameworks as Models of Titanium Active Surface Sites of Controlled Nuclearity
• Authors of publication: Giovenzana, Tommaso; Guidotti, Matteo; Lucenti, Elena; Orbelli Biroli, Alessio; Sordelli, Laura; Sironi, Angelo; Ugo, Renato
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 24
• Pages of publication: 6687
• a: 19.851 ± 0.001 Å
• b: 23.383 ± 0.002 Å
• c: 26.261 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12189.7 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No