Information card for entry 7001759

Structure parameters

• Formula: C40 H48 Cu2 I2 O4 S6
• Calculated formula: C40 H48 Cu2 I2 O4 S6
• SMILES: c12CSCC[S]3CC[S]([Cu]453[I][Cu]35([I]4)[S]4CCSCc5c(cccc5)OCCOc5c(C[S]3CC4)cccc5)Cc3ccccc3OCCOc1cccc2
• Title of publication: Supramolecular copper(I) halide complexes of O2S2X (X = S, O and NH) macrocycles exhibiting dinuclear, 1D- and 2D-coordination polymeric structures
• Authors of publication: Jo, Minhye; Seo, Joobeom; Lindoy, Leonard F.; Sung Lee, Shim
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 31
• Pages of publication: 6096
• a: 8.9156 ± 0.0008 Å
• b: 9.5412 ± 0.0009 Å
• c: 13.4975 ± 0.0013 Å
• α: 81.535 ± 0.002°
• β: 80.153 ± 0.002°
• γ: 77.857 ± 0.002°
• Cell volume: 1098.55 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0645
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No