Information card for entry 7020336

Structure parameters

• Formula: C68 H80 Cu4 I4 N8
• Calculated formula: C68 H80 Cu4 I4 N8
• SMILES: [I]12[Cu]3456([I]7[Cu]8925([I]2[Cu]5148([I]3[Cu]67925[NH]1CCN(C(c2ccccc2)c2ccccc2)CC1)[NH]1CCN(C(c2ccccc2)c2ccccc2)CC1)[NH]1CCN(C(c2ccccc2)c2ccccc2)CC1)[NH]1CCN(C(c2ccccc2)c2ccccc2)CC1
• 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: 8.9015 ± 0.0001 Å
• b: 19.1 ± 0.0003 Å
• c: 21.8081 ± 0.0003 Å
• α: 114.204 ± 0.001°
• β: 92.76 ± 0.001°
• γ: 90.614 ± 0.001°
• Cell volume: 3376.03 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No