Information card for entry 1561877

Structure parameters

• Formula: C26 H22 Cu2 N10 O6 S4
• Calculated formula: C26 H22 Cu2 N10 O6 S4
• SMILES: CSC1=N[N]2=C3c4cccc[n]4[Cu]45([N](=C(c6cccc[n]6[Cu]2([n]2c3cccc2)(ON(=O)=O)S1)c1[n]4cccc1)N=C(S5)SC)ON(=O)=O
• Title of publication: Dithiocarbazate-Copper Complexes for Bioimaging and Treatment of Pancreatic Cancer.
• Authors of publication: Gou, Yi; Chen, MeiRong; Li, Shanhe; Deng, JunGang; Li, Jinlong; Fang, GuiHua; Yang, Feng; Huang, GuoJin
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2021
• a: 7.9731 ± 0.0009 Å
• b: 9.8264 ± 0.0011 Å
• c: 10.9176 ± 0.0014 Å
• α: 76.501 ± 0.005°
• β: 85.908 ± 0.006°
• γ: 73.399 ± 0.005°
• Cell volume: 797.05 ± 0.16 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.70932 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No