Information card for entry 7040359

Structure parameters

• Formula: C78 H104 Cu2 N2 S4
• Calculated formula: C78 H104 Cu2 N2 S4
• SMILES: [Cu]12([Cu]([S]=C(S2)c2c(c3c(C(C)C)cc(C(C)C)cc3C(C)C)cccc2c2c(cc(cc2C(C)C)C(C)C)C(C)C)SC(=[S]1)c1c(c2c(C(C)C)cc(cc2C(C)C)C(C)C)cccc1c1c(cc(cc1C(C)C)C(C)C)C(C)C)[N]#CC.C(#N)C
• Title of publication: Copper(i) clusters with bulky dithiocarboxylate, thiolate, and selenolate ligands.
• Authors of publication: Rungthanaphatsophon, Pokpong; Barnes, Charles L.; Walensky, Justin R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 36
• Pages of publication: 14265 - 14276
• a: 12.9612 ± 0.0009 Å
• b: 17.4811 ± 0.0012 Å
• c: 16.5758 ± 0.0011 Å
• α: 90°
• β: 105.455 ± 0.001°
• γ: 90°
• Cell volume: 3619.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No