Information card for entry 4075560

Structure parameters

• Formula: C44 H54 O2 Si Ti
• Calculated formula: C44 H54 O2 Si Ti
• SMILES: [Ti]12345(Oc6c(cc(cc6C(C)(C)C)C)Cc6c(O[Si]([c]71[cH]5[cH]4[cH]3[cH]27)(C)C)c(cc(c6)C)C(C)(C)C)(Cc1ccccc1)Cc1ccccc1
• 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: 16.2785 ± 0.0002 Å
• b: 16.9519 ± 0.0002 Å
• c: 27.6714 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7635.96 ± 0.19 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No