Information card for entry 4316600

Structure parameters

• Formula: C20 H23 Cl2 Cu N3 O9 S
• Calculated formula: C20 H23 Cl2 Cu N3 O9 S
• SMILES: [Cu]123([S](c4c([N]2(Cc2[n]1cccc2)Cc1[n]3cccc1)cccc4)C)[OH]C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Sulfur Donor Atom Effects on Copper(I)/O2 Chemistry with Thioanisole Containing Tetradentate N3S Ligand Leading to μ-1,2-Peroxo-Dicopper(II) Species
• Authors of publication: Yunho Lee; Dong-Heon Lee; Ga Young Park; Heather R. Lucas; Amy A. Narducci Sarjeant; Matthew T. Kieber-Emmons; Michael A. Vance; Ashley E. Milligan; Edward I. Solomon; Kenneth D. Karlin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 8873 - 8885
• a: 15.4208 ± 0.001 Å
• b: 10.6886 ± 0.0007 Å
• c: 16.2834 ± 0.0009 Å
• α: 90°
• β: 109.939 ± 0.006°
• γ: 90°
• Cell volume: 2523.1 ± 0.3 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 7
• 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: 0.0516
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No