Information card for entry 1567234

Structure parameters

• Formula: C17 H18 O4 S
• Calculated formula: C17 H18 O4 S
• 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: 5.7898 ± 0.0003 Å
• b: 8.4887 ± 0.0005 Å
• c: 15.9793 ± 0.0009 Å
• α: 90°
• β: 92.849 ± 0.001°
• γ: 90°
• Cell volume: 784.38 ± 0.08 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No