Information card for entry 4063989

Structure parameters

• Formula: C48 H80 S Si4 Ti2
• Calculated formula: C48 H80 S Si4 Ti2
• SMILES: [c]12([c]3([c]4([c]5([c]61[Si](C)(CC[Si]([c]17[c]8([c]9([c]%10([c]1(C)[Ti]23456789%10S[Ti]123456789[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)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: 15.3645 ± 0.0003 Å
• b: 11.4025 ± 0.0002 Å
• c: 14.6185 ± 0.0003 Å
• α: 90°
• β: 105.441 ± 0.0012°
• γ: 90°
• Cell volume: 2468.63 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No