Information card for entry 1560119

Structure parameters

• Formula: C13 H34 Cl4 N4 Ti2
• Calculated formula: C13 H34 Cl4 N4 Ti2
• SMILES: C1[Ti]234([N](CC[N]2(C)C)(C)C)(Cl)[Cl][Ti]214([N](CC[N]2(C)C)(C)C)(Cl)[Cl]3
• 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: 23.348 ± 0.011 Å
• b: 8.843 ± 0.004 Å
• c: 12.648 ± 0.006 Å
• α: 90°
• β: 121.198 ± 0.006°
• γ: 90°
• Cell volume: 2233.7 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1988
• Weighted residual factors for all reflections included in the refinement: 0.2057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No