Information card for entry 4305111

Structure parameters

• Formula: C71 H120 O12 Si6 Ti6
• Calculated formula: C71 H118 O12 Si6 Ti6
• SMILES: [c]123[c]4([c]5([c]6([c]1([Ti]172456O[Ti]24568(O[Ti]9%10%11%12%13(O[Ti]%14%15%16%17%18([c]%19([c]%14([c]%15([c]%16([c]%17%19C)C)C)C)[Si](O[Ti]%14%15%16%17%19(O%18)O[Ti]%18%20%21%22(O1)(O[Si](C)(C)[c]1%14[c]%15([c]%16([c]%17([c]%191C)C)C)C)[c]1([c]%18(C)[c]%20([c]%21([c]%221C)C)C)[Si](O7)(C)C)(C)C)O[Si](C)(C)[c]19[c]%10([c]%11([c]%12([c]%131C)C)C)C)O[Si](C)(C)[c]12[c]4([c]5([c]6([c]81C)C)C)C)O[Si]3(C)C)C)C)C)C.C(CC)CC
• Title of publication: Organotitanoxanes with Unique Structure among Transition-Element Organometallic Oxide Derivatives
• Authors of publication: Olga Buitrago; Marta E. G. Mosquera; Gerardo Jiménez; Tomás Cuenca
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 3940 - 3942
• a: 15.384 ± 0.002 Å
• b: 14.826 ± 0.002 Å
• c: 18.94 ± 0.003 Å
• α: 90°
• β: 104.14 ± 0.01°
• γ: 90°
• Cell volume: 4189 ± 1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No