Information card for entry 4501657

Structure parameters

• Formula: C48 H38 Cu4 N28 O8 S2
• Calculated formula: C48 H38 Cu4 N28 O8 S2
• SMILES: [N]12=C(O[Cu]345[n]6ccncc6c6[n]3[n]3c(c7cncc[n]7[Cu]73([N]3=C(O[Cu]89([n]%10ccncc%10c%10[n]8[n]8c(c%11cncc[n]%11[Cu]18(OC(c1cncc[n]51)=[N]24)N=C=S)o%10)[N]3=C(O7)c1cncc[n]91)c1nccnc1)N=C=S)o6)c1nccnc1.O=CN(C)C.O=CN(C)C
• Title of publication: Metal-Involved Solvothermal Interconversions of Pyrazinyl Substituted Azole Derivatives: Controllability and Mechanism
• Authors of publication: Li, Cheng-Peng; Zhao, Xiao-Hu; Chen, Xu-Dong; Yu, Qian; Du, Miao
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 5034
• a: 10.9135 ± 0.0015 Å
• b: 11.7274 ± 0.0016 Å
• c: 12.8083 ± 0.0018 Å
• α: 80.213 ± 0.002°
• β: 66.379 ± 0.002°
• γ: 72.096 ± 0.002°
• Cell volume: 1427.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0762
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No