Information card for entry 4501654

Structure parameters

• Formula: C30 H42 Cu3 N20 O22 S2
• Calculated formula: C30 H18 Cu3 N20 O22 S2
• 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: 7.529 ± 0.002 Å
• b: 21.071 ± 0.003 Å
• c: 14.626 ± 0.002 Å
• α: 90°
• β: 94.4 ± 0.017°
• γ: 90°
• Cell volume: 2313.5 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0807
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No