Information card for entry 4076858

Structure parameters

• Formula: C27 H45 O Si2 Ti
• Calculated formula: C27 H45 O Si2 Ti
• SMILES: [Ti]123456789(OC)[c]%10([Si](CC=CC[Si]([c]%115[c]6([c]7([c]8([c]9%11C)C)C)C)(C)C)(C)C)[c]1([c]2([c]3([c]4%10C)C)C)C
• Title of publication: Reduction-Induced Cyclization and Redox Reactions of Fully Methylated Titanocene Dichlorides Bearing Pendant Alkenyldimethylsilyl Groups, [TiCl2{η5-C5Me4(SiMe2R)}2] (R = Vinyl and Allyl)
• Authors of publication: Lukešová, Lenka; Štěpnička, Petr; Fejfarová, Karla; Gyepes, Róbert; Císařová, Ivana; Horáček, Michal; Kubišta, Jiří; Mach, Karel
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 13
• Pages of publication: 2639
• a: 28.401 ± 0.0011 Å
• b: 15.432 ± 0.0007 Å
• c: 14.434 ± 0.0005 Å
• α: 90°
• β: 119.653 ± 0.002°
• γ: 90°
• Cell volume: 5497.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No