Information card for entry 1560116

Structure parameters

• Formula: C12 H32 Cl5 N4 Ti2
• Calculated formula: C12 H32 Cl5 N4 Ti2
• SMILES: [Ti]1234([Ti]5(Cl)([Cl]1)([Cl]2)([Cl]3)[N](C)(C)CC[N]5(C)C)(Cl)[N](C)(C)CC[N]4(C)C
• Title of publication: Structural elucidation of a methylenation reagent of esters: synthesis and reactivity of a dinuclear titanium(iii) methylene complex
• Authors of publication: Kurogi, Takashi; Kuroki, Kaito; Moritani, Shunsuke; Takai, Kazuhiko
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 3509 - 3515
• a: 19.796 ± 0.005 Å
• b: 8.413 ± 0.002 Å
• c: 13.102 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2182.1 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No