Information card for entry 4063990

Structure parameters

• Formula: C51 H78 S Si2 Ti2
• Calculated formula: C44 H70 S Si2 Ti2
• SMILES: [Ti]123456789(S[Ti]%10%11%12%13%14%15%16%17([c]%18([c]%10([c]%11([c]%12([c]%13%18C)C)C)C)C)[c]%10([c]%17([c]%16([c]%15([c]%14%10C)C)C)C)C)[c]%10([c]1([c]2([c]3([c]4%10[Si](CC[Si]([c]19[c]5([c]6([c]7([c]81C)C)C)C)(C)C)(C)C)C)C)C)C
• Title of publication: Reactions of Hydrogen Sulfide with Singly and Doubly Tucked-in Titanocenes
• Authors of publication: Pinkas, Jiří; Císařová, Ivana; Horáček, Michal; Kubišta, Jiří; Mach, Karel
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 5
• Pages of publication: 1034
• a: 12.0018 ± 0.0001 Å
• b: 12.9333 ± 0.0002 Å
• c: 17.6787 ± 0.0002 Å
• α: 92.47 ± 0.0006°
• β: 101.168 ± 0.0006°
• γ: 116.718 ± 0.0005°
• Cell volume: 2378.04 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No