Information card for entry 1552229

Structure parameters

• Formula: C20 H23 Cl2 Cu N3 S
• Calculated formula: C20 H23 Cl2 Cu N3 S
• SMILES: c12[n](c3ccccc3cc2)[Cu]2([N](C1)(Cc1[n]2cccc1)CCSCC)(Cl)Cl
• 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: 9.1168 ± 0.0014 Å
• b: 13.355 ± 0.003 Å
• c: 16.904 ± 0.003 Å
• α: 90°
• β: 97.889 ± 0.005°
• γ: 90°
• Cell volume: 2038.7 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.105
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No