Information card for entry 1567237

Structure parameters

• Formula: C74.5 H69 Br2 Cl N8 O2 S2 Zn2
• Calculated formula: C74.5 H69 Br2 Cl N8 O2 S2 Zn2
• Title of publication: Adaptive coordination assemblies based on a flexible tetraazacyclododecane ligand for promoting carbon dioxide fixation
• Authors of publication: Li, Shao-Chuan; Liu, Caiping; chen, qihui; Jiang, Feilong; Yuan, Daqiang; Sun, Qing-Fu; Hong, Maochun
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 10.784 ± 0.002 Å
• b: 11.371 ± 0.002 Å
• c: 29.455 ± 0.004 Å
• α: 97.326 ± 0.003°
• β: 97.564 ± 0.002°
• γ: 96.209 ± 0.003°
• Cell volume: 3522.5 ± 1 ų
• Cell temperature: 153.2 K
• Ambient diffraction temperature: 153.2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for all reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections: 1.258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.6
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No