Information card for entry 1100705

Structure parameters

• Formula: C18 H18 Cu2 I2 N4 S2
• Calculated formula: C18 H18 Cu2 I2 N4 S2
• SMILES: [I]1[Cu]23([n]4ccccc4CSCc4[n]2cc2[n]([Cu]56([I][Cu]5[I]6)[n]5ccccc5CSC2)c4)[I][Cu]213[n]1ccccc1CSCc1[n]2cc(nc1)CSCc1ncccc1
• a: 10.033 ± 0.001 Å
• b: 8.7293 ± 0.0008 Å
• c: 12.3735 ± 0.0011 Å
• α: 90°
• β: 91.421 ± 0.001°
• γ: 90°
• Cell volume: 1083.35 ± 0.18 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No