Information card for entry 7040364

Structure parameters

• Formula: C31 H43 Cu P2 S2
• Calculated formula: C31 H43 Cu P2 S2
• SMILES: [Cu]1([S]=C(S1)c1c(cccc1c1ccccc1)c1ccccc1)([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: 17.1313 ± 0.0011 Å
• b: 14.1534 ± 0.0009 Å
• c: 26.5086 ± 0.0016 Å
• α: 90°
• β: 100.384 ± 0.001°
• γ: 90°
• Cell volume: 6322.2 ± 0.7 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: 0.0588
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No