Information card for entry 4317134

Structure parameters

• Formula: C80 H176 O32 Ti12
• Calculated formula: C80 H176 O32 Ti12
• SMILES: O([Ti]123[O]4[Ti]56(OCC(C)(C)C)[O]7[Ti]89(OCC(C)(C)C)[O]%10[Ti]%11%127([O]7[Ti]%134([O](CC(C)(C)C)[Ti]47(O%11)([O]7[Ti]%11([O]%14[Ti]%15%16(O[Ti](O[Ti](OCC(C)(C)C)[O]%16CC(C)(C)C)([O]25)(OCC(C)(C)C)([O]68)[O]%15CC(C)(C)C)([O]9[Ti]%107%14OCC(C)(C)C)OCC(C)(C)C)(OCC(C)(C)C)[O]4[Ti](O1)(O%11)([O]3%13)OCC(C)(C)C)OCC(C)(C)C)(OCC(C)(C)C)[O]%12CC(C)(C)C)OCC(C)(C)C)CC(C)(C)C
• Title of publication: Series of Comparable Dinuclear Group 4 Neo-pentoxide Precursors for Production of pH Dependent Group 4 Nanoceramic Morphologies
• Authors of publication: Timothy J. Boyle; Leigh Anna M. Ottley; Sarah M. Hoppe; Charles F. Campana
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 10798 - 10808
• a: 15.0128 ± 0.0009 Å
• b: 15.5671 ± 0.001 Å
• c: 15.8656 ± 0.0013 Å
• α: 65.956 ± 0.001°
• β: 61.904 ± 0.001°
• γ: 89.442 ± 0.001°
• Cell volume: 2909.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1776
• Weighted residual factors for all reflections included in the refinement: 0.1867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No