Information card for entry 1552228

Structure parameters

• Formula: C27 H28 Cl2 Cu N2 O3 S
• Calculated formula: C27 H28 Cl2 Cu N2 O3 S
• SMILES: c12cc(OCc3[n]4c(ccc3)C[N]3(Cc5ccccc5)CC[S](CC)[Cu]43(Cl)Cl)ccc2ccc(=O)o1
• Title of publication: Selective Catecholamine Detection in Living Cells by a Copper-based Oxidative Reactivity
• Authors of publication: Tong, Ka Yan; Zhao, Jia; Tse, Chun-Wai; Wan, Pui-Ki; Rong, Jianhui; Au-Yeung, Ho Yu
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 9.163 ± 0.003 Å
• b: 12.719 ± 0.004 Å
• c: 13.205 ± 0.005 Å
• α: 65.072 ± 0.009°
• β: 87.457 ± 0.008°
• γ: 73.991 ± 0.007°
• Cell volume: 1336.9 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1812
• Residual factor for significantly intense reflections: 0.105
• Weighted residual factors for significantly intense reflections: 0.1854
• Weighted residual factors for all reflections included in the refinement: 0.2068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No