Information card for entry 4115197

Structure parameters

• Formula: C72 H94 O5 Si Ti
• Calculated formula: C72 H94 O5 Si Ti
• SMILES: [Ti]123(Oc4c5Cc6cc(cc(Cc7cc(cc8Cc9cc(cc(Cc4cc(c5)C(C)(C)C)c9[O]2[Si](Oc78)(C)C)C(C)(C)C)C(C)(C)C)c6O1)C(C)(C)C)OC(C=C3C(C)(C)C)(c1ccc(cc1)C)c1ccc(cc1)C.CCCCC
• 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: 13.986 ± 0.001 Å
• b: 11.69 ± 0.001 Å
• c: 19.815 ± 0.002 Å
• α: 90°
• β: 97.94 ± 0.01°
• γ: 90°
• Cell volume: 3208.6 ± 0.5 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No