Information card for entry 4346117

Structure parameters

• Formula: C24 H56 Cu4 I4 S4
• Calculated formula: C24 H56 Cu4 I4 S4
• SMILES: C(CC)[S](CCC)[Cu]12345[I]6[Cu]7893([I]1[Cu]1348([I]7[Cu]5693([I]21)[S](CCC)CCC)[S](CCC)CCC)[S](CCC)CCC
• Title of publication: Reactivity of CuI and CuBr toward dialkyl sulfides RSR: from discrete molecular Cu4I4S4 and Cu8I8S6 clusters to luminescent copper(I) coordination polymers.
• Authors of publication: Knorr, Michael; Bonnot, Antoine; Lapprand, Antony; Khatyr, Abderrahim; Strohmann, Carsten; Kubicki, Marek M.; Rousselin, Yoann; Harvey, Pierre D.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 8
• Pages of publication: 4076 - 4093
• a: 15.0958 ± 0.0007 Å
• b: 17.4315 ± 0.001 Å
• c: 15.4249 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4058.9 ± 0.4 ų
• Cell temperature: 195 ± 2 K
• Ambient diffraction temperature: 195 ± 2 K
• Number of distinct elements: 5
• Space group number: 68
• Hermann-Mauguin space group symbol: C c c a :2
• Hall space group symbol: -C 2a 2ac
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No