Information card for entry 7020335

Structure parameters

• Formula: C46 H50 Cu2 I2 N6
• Calculated formula: C46 H50 Cu2 I2 N6
• SMILES: c12cccc[n]2[Cu]23([I][Cu]43([I]2)[n]2c(cccc2)C[N]24CCN(CC2)C(c2ccccc2)c2ccccc2)[N]2(C1)CCN(C(c1ccccc1)c1ccccc1)CC2
• Title of publication: Network formation and photoluminescence in copper(I) halide complexes with substituted piperazine ligands.
• Authors of publication: Safko, Jason P.; Kuperstock, Jacob E.; McCullough, Shannon M.; Noviello, Andrew M.; Li, Xiaobo; Killarney, James P.; Murphy, Caitlin; Patterson, Howard H.; Bayse, Craig A.; Pike, Robert D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 38
• Pages of publication: 11663 - 11674
• a: 9.6835 ± 0.0003 Å
• b: 22.3183 ± 0.0006 Å
• c: 10.019 ± 0.0003 Å
• α: 90°
• β: 93.835 ± 0.001°
• γ: 90°
• Cell volume: 2160.45 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0217
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections included in the refinement: 0.0497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No