Information card for entry 7709860

Structure parameters

• Formula: C43 H44 Cu N7 O4 P2 S4
• Calculated formula: C43 H44 Cu N7 O4 P2 S4
• SMILES: [Cu]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([S]=C1NC(=NN1)CS)[S]=C1NC(=NN1)CS.N(=O)(=O)[O-].OC
• Title of publication: Rational construction of a triphenylphosphine-modified tetra-nuclear Cu(i) coordinated cluster for enhanced chemodynamic therapy
• Authors of publication: You, Xin; Hong, Zhao-Guo; Shi, Sheng-Mei; Bian, He-Dong; Zhang, Yun-Liang; Zhang, Liang-Liang; Huang, Fu-Ping; Zhao, Shu-Lin; Liang, Hong
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 46.0372 ± 0.0003 Å
• b: 46.0372 ± 0.0003 Å
• c: 11.6515 ± 0.00007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 21386 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No