Information card for entry 1572380

Structure parameters

• Formula: C57 H60 Cl6 O12
• Calculated formula: C57 H60 Cl6 O12
• Title of publication: An <i>endo</i>-functionalized molecular cage for selective potentiometric determination of creatinine.
• Authors of publication: Lu, Yu; Wang, Song-Meng; He, Sui-Sui; Huang, Qicheng; Zhao, Cheng-Da; Yu, Shan; Jiang, Wei; Yao, Huan; Wang, Li-Li; Yang, Liu-Pan
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 36
• Pages of publication: 14791 - 14797
• a: 22.161 ± 0.002 Å
• b: 14.1881 ± 0.0013 Å
• c: 17.9966 ± 0.0017 Å
• α: 90°
• β: 102.595 ± 0.003°
• γ: 90°
• Cell volume: 5522.4 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No