Information card for entry 4112703

Structure parameters

• Formula: C20 H20 Cl6 Cu6 N4 S4
• Calculated formula: C20 H20 Cl6 Cu6 N4 S4
• SMILES: c1(cc[nH]cc1)=[S]12[Cu](Cl)[S]3(=c4cc[nH]cc4)[Cu]([S](=c4cc[nH]cc4)([Cu]1Cl)[Cu](Cl)[S](=c1cc[nH]cc1)([Cu]2Cl)[Cu]3Cl)Cl
• Title of publication: A Simultaneous Redox, Alkylation, Self-Assembly Reaction under Solvothermal Conditions Afforded a Luminescent Copper(I) Chain Polymer Constructed of Cu3I4- and EtS-4-C5H4N+Et Components (Et = CH3CH2)
• Authors of publication: Jian-Kai Cheng; Yuan-Gen Yao; Jian Zhang; Zhao-Ji Li; Zong-Wei Cai; Xiang-You Zhang; Zhong-Ning Chen; Yu-Biao Chen; Yao Kang; Ye-Yan Qin; Yi-Hang Wen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 7796 - 7797
• a: 15.092 ± 0.002 Å
• b: 15.092 ± 0.002 Å
• c: 13.016 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2964.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.1924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No