Information card for entry 4075559

Structure parameters

• Formula: C31 H43 Cl O2 Si Ti
• Calculated formula: C31 H43 Cl O2 Si Ti
• SMILES: [Ti]12345(Cl)(Oc6c(cc(cc6C(C)(C)C)C)Cc6c(O1)c(cc(c6)C)C(C)(C)C)[c]1([cH]2[cH]3[cH]4[cH]51)[Si](C)(C)C
• Title of publication: Monocyclopentadienyl Chloro Bisphenoxo Ti(η5-C5H4SiMe2Cl)(η2-MBMP)Cl Derivative: Ti−Cl, Ti−O, and Si−Cl Reactivity. Crystal Structure of Ti(η5-C5H4SiMe3)(η2-MBMP)Cl and Ti(η5-C5H4SiMe2-η1-MBMP)(CH2Ph)2
• Authors of publication: González-Maupoey, Marta; Cuenca, Tomás; Herdtweck, Eberhardt
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 18
• Pages of publication: 4358
• a: 12.7806 ± 0.0001 Å
• b: 14.2076 ± 0.0001 Å
• c: 17.5955 ± 0.0001 Å
• α: 90°
• β: 108.038 ± 0.0003°
• γ: 90°
• Cell volume: 3037.98 ± 0.04 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 6
• 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: 0.0388
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No