Information card for entry 4115198

Structure parameters

• Formula: C81 H100 O5 Si3 Ti
• Calculated formula: C81 H100 O5 Si3 Ti
• SMILES: [Ti]12(Oc3c4Cc5cc(cc(Cc6cc(cc7Cc8cc(cc(Cc3cc(c4)C(C)(C)C)c8O[Si](Oc67)(C)C)C(C)(C)C)C(C)(C)C)c5O1)C(C)(C)C)OC(C=C([Si](C)(C)C)C=C2[Si](C)(C)C)(c1ccccc1)c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Mechanistic Insight into Fragmentation Reactions of Titanapinacolate Complexes
• Authors of publication: Jesudoss V. Kingston; Oleg V. Ozerov; Sean Parkin; Carolyn P. Brock; Folami T. Ladipo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 12217 - 12224
• a: 11.242 ± 0.002 Å
• b: 13.483 ± 0.003 Å
• c: 25.368 ± 0.005 Å
• α: 79.35 ± 0.01°
• β: 84.9 ± 0.01°
• γ: 76.4 ± 0.01°
• Cell volume: 3668.8 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1071
• Residual factor for significantly intense reflections: 0.097
• Weighted residual factors for significantly intense reflections: 0.2522
• Weighted residual factors for all reflections included in the refinement: 0.2558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No