Information card for entry 7040363

Structure parameters

• Formula: C27 H33 Li O2 S2
• Calculated formula: C27 H33 Li O2 S2
• SMILES: c1ccc(cc1)c1cccc(c1C1=[S][Li](S1)([O](CC)CC)[O](CC)CC)c1ccccc1
• 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: 8.8758 ± 0.0012 Å
• b: 22.935 ± 0.003 Å
• c: 12.6872 ± 0.0017 Å
• α: 90°
• β: 91.084 ± 0.002°
• γ: 90°
• Cell volume: 2582.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No