Information card for entry 4516230

Structure parameters

• Formula: C36 H36 Cu4 I4 N4 S8
• Calculated formula: C36 H36 Cu4 I4 N4 S8
• SMILES: c12ccccc1[n](c(s2)SCC)[Cu]12[I][Cu]34[I]1[Cu]1([n]5c6c(sc5[S]2CC)cccc6)[I][Cu]([I]41)([n]1c2c(cccc2)sc1SCC)[S](c1[n]3c2c(s1)cccc2)CC
• Title of publication: Hybrid Copper Iodide Cluster-Based Pellet Sensor for Highly Selective Optical Detection of o-Nitrophenol and Tetracycline Hydrochloride in Aqueous Solution
• Authors of publication: Liu, Guang-Ning; Xu, Rang-Dong; Zhao, Ruo-Yu; Sun, Yiqiang; Bo, Qi-Bing; Duan, Zhong-Yao; Li, Yue-Hua; Wang, Yang-Yang; Wu, Qian; Li, Cuncheng
• Journal of publication: ACS Sustainable Chemistry & Engineering
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 23
• Pages of publication: 18863
• a: 11.2976 ± 0.0007 Å
• b: 14.1599 ± 0.0008 Å
• c: 15.1689 ± 0.001 Å
• α: 90°
• β: 107.882 ± 0.007°
• γ: 90°
• Cell volume: 2309.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0542
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No