Information card for entry 7040369

Structure parameters

• Formula: C42 H64 Cu P S
• Calculated formula: C42 H64 Cu P S
• SMILES: [Cu]1(Sc2c([C]31=C(C=C(C=C3C(C)C)C(C)C)C(C)C)cccc2c1c(C(C)C)cc(cc1C(C)C)C(C)C)[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: 12.9452 ± 0.0008 Å
• b: 18.3134 ± 0.0012 Å
• c: 17.8762 ± 0.0012 Å
• α: 90°
• β: 109.206 ± 0.001°
• γ: 90°
• Cell volume: 4002 ± 0.5 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: 0.0612
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No