Information card for entry 1550219

Structure parameters

• Formula: C44 H60 Cu2 O12 S4
• Calculated formula: C44 H60 Cu2 O12 S4
• SMILES: [Cu]1234([Cu](OC(=[O]1)c1ccc(cc1)CC)([O]=C(O2)c1ccc(cc1)CC)(OC(=[O]3)c1ccc(cc1)CC)([O]=C(O4)c1ccc(cc1)CC)[O]=S(C)C)[O]=S(C)C.S(=O)(C)C.S(=O)(C)C
• Title of publication: M24+ paddlewheel clusters as junction points in single-chain nanoparticles
• Authors of publication: Knöfel, Nicolai D.; Rothfuss, Hannah; Barner-Kowollik, Christopher; Roesky, Peter W.
• Journal of publication: Polymer Chemistry
• Year of publication: 2019
• Journal volume: 10
• Journal issue: 1
• Pages of publication: 86
• a: 14.0648 ± 0.0004 Å
• b: 22.4851 ± 0.0005 Å
• c: 15.6445 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4947.5 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No