Information card for entry 7125695

Structure parameters

• Chemical name: DippL2Ti_k2-S(CH)3CH
• Formula: C74 H92 N6 S Ti
• Calculated formula: C74 H92 N6 S Ti
• Title of publication: Reversible oxidative-addition and reductive-elimination of thiophene from a titanium complex and its thermally-induced hydrodesulphurization chemistry.
• Authors of publication: Gómez-Torres, Alejandra; Aguilar-Calderón, J Rolando; Saucedo, Carlos; Jordan, Aldo; Metta-Magaña, Alejandro; Pinter, Balazs; Fortier, Skye
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 10
• Pages of publication: 1545 - 1548
• a: 19.184 ± 0.004 Å
• b: 16.616 ± 0.003 Å
• c: 23.789 ± 0.005 Å
• α: 90°
• β: 110.8 ± 0.03°
• γ: 90°
• Cell volume: 7089 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0921
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1837
• Weighted residual factors for all reflections included in the refinement: 0.2059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No