Information card for entry 4340301

Structure parameters

• Formula: C24 H22 Cu N4 O10 S2
• Calculated formula: C24 H22 Cu N4 O10 S2
• SMILES: c1cccc2C(Nc3ccccc3S(=O)(=O)[O-])=[O][Cu]3([n]12)([n]1ccccc1C(Nc1ccccc1S(=O)(=O)[O-])=[O]3)([OH2])[OH2]
• Title of publication: Copper(II)-Catalyzed Disulfide Scission-Stepwise Aerobic Oxidative Cleavage to Sulfinate and Sulfonate and Reductive Anaerobic Cleavage to Thiols.
• Authors of publication: Lumb, Isha; Hundal, Maninder Singh; Hundal, Geeta
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 14
• Pages of publication: 7770 - 7779
• a: 8.139 ± 0.003 Å
• b: 11.214 ± 0.003 Å
• c: 14.263 ± 0.005 Å
• α: 90°
• β: 94.383 ± 0.017°
• γ: 90°
• Cell volume: 1298 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No