Information card for entry 4063984

Structure parameters

• Formula: C20 H31 S Ti
• Calculated formula: C20 H31 S Ti
• SMILES: [Ti]12345678(S)([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)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: 9.2929 ± 0.0004 Å
• b: 13.7354 ± 0.0004 Å
• c: 15.3282 ± 0.0006 Å
• α: 90°
• β: 98.5602 ± 0.0018°
• γ: 90°
• Cell volume: 1934.72 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No