Information card for entry 4346128

Structure parameters

• Formula: C36 H84 Cu8 I8 S6
• Calculated formula: C36 H84 Cu8 I8 S6
• SMILES: C(C)(C)[S](C(C)C)[Cu]12345[I]67[Cu]89%103([I]1[Cu]1349([I]8[Cu]456%103([I]35[Cu]689%10([I]%11[Cu]%12%1338([I]3[Cu]89%11%12([I]6[Cu]745%10%1338)[S](C(C)C)C(C)C)[S](C(C)C)C(C)C)[S](C(C)C)C(C)C)[I]21)[S](C(C)C)C(C)C)[S](C(C)C)C(C)C
• 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: 11.0096 ± 0.0019 Å
• b: 11.6305 ± 0.0017 Å
• c: 14.205 ± 0.003 Å
• α: 88.548 ± 0.016°
• β: 79.375 ± 0.017°
• γ: 63.6 ± 0.016°
• Cell volume: 1598 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0243
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No