Information card for entry 1560120

Structure parameters

• Formula: C6 H16 Cl I N2 Zn
• Calculated formula: C6 H16 Cl I N2 Zn
• SMILES: [Zn]1(I)(Cl)[N](C)(C)CC[N]1(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: 23.149 ± 0.011 Å
• b: 7.256 ± 0.003 Å
• c: 15.032 ± 0.007 Å
• α: 90°
• β: 111.169 ± 0.006°
• γ: 90°
• Cell volume: 2354.5 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0263
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No