Information card for entry 4305113

Structure parameters

• Formula: C50 H86 Cl2 O7 Si4 Ti4
• Calculated formula: C50 H86 Cl2 O7 Si4 Ti4
• SMILES: [Ti]123456(O[Ti]789%10(Cl)(O[Si](C)(C)[c]%113[c]4([c]5([c]6([c]2%11C)C)C)C)[c]2([Si](O1)(C)C)[c]8([c]9([c]%10([c]72C)C)C)C)O[Ti]123456O[Ti]789%10(Cl)(O[Si](C)(C)[c]%113[c]4([c]5([c]6([c]2%11C)C)C)C)[c]2([Si](O1)(C)C)[c]8([c]9([c]%10([c]72C)C)C)C.CCCCCC
• 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: 12.484 ± 0.002 Å
• b: 15.768 ± 0.0009 Å
• c: 17.217 ± 0.004 Å
• α: 65.561 ± 0.007°
• β: 77.952 ± 0.015°
• γ: 85.307 ± 0.01°
• Cell volume: 3017.5 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.121
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No