Information card for entry 1542546

Structure parameters

• Common name: [Cu(SAr)2][Na(12-crown-4)2]
• Chemical name: [Cu(SAr)2][Na(12-crown-4)2]
• Formula: C32 H50 Cu Na O8 S2
• Calculated formula: C32 H50 Cu Na O8 S2
• SMILES: [Cu](Sc1c(cccc1C)C)Sc1c(cccc1C)C.[Na]123456([O]7CC[O]2CC[O]6CC[O]3CC7)[O]2CC[O]1CC[O]4CC[O]5CC2
• Title of publication: A mechanistic investigation of the photoinduced, copper-mediated cross-coupling of an aryl thiol with an aryl halide.
• Authors of publication: Johnson, Miles W.; Hannoun, Kareem I.; Tan, Yichen; Fu, Gregory C.; Peters, Jonas C.
• Journal of publication: Chemical science
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 7
• Pages of publication: 4091 - 4100
• a: 10.5883 ± 0.0014 Å
• b: 21.967 ± 0.002 Å
• c: 14.4286 ± 0.0016 Å
• α: 90°
• β: 95.682 ± 0.006°
• γ: 90°
• Cell volume: 3339.5 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 6
• 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: 0.1503
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1104
• 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