Information card for entry 7040361

Structure parameters

• Formula: C37 H55 Cu P2 S2
• Calculated formula: C37 H55 Cu P2 S2
• SMILES: [Cu]1([S]=C(S1)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)([P](CC)(CC)CC)[P](CC)(CC)CC
• 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: 11.887 ± 0.002 Å
• b: 11.899 ± 0.002 Å
• c: 25.649 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3627.9 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0249
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No