Information card for entry 4076857

Structure parameters

• Formula: C26 H41 Cl Si2 Ti
• Calculated formula: C26 H41 Cl Si2 Ti
• SMILES: [Ti]123456789%10(Cl)[c]%11([c]1([c]2([c]3([c]4%11[Si]([C@@H]5C=CC[Si]([c]1%10[c]6([c]7([c]8([c]91C)C)C)C)(C)C)(C)C)C)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: 8.6141 ± 0.0003 Å
• b: 16.0382 ± 0.0008 Å
• c: 9.9644 ± 0.0003 Å
• α: 90°
• β: 109.099 ± 0.002°
• γ: 90°
• Cell volume: 1300.85 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No