Information card for entry 1568171

Structure parameters

• Formula: C48 H62 Cu2 F6 N12 O6 S2
• Calculated formula: C48 H62 Cu2 F6 N12 O6 S2
• SMILES: C12n3ccc(C(C)(C)C)[n]3[Cu]([n]3n1ccc3C(C)(C)C)([n]1c2cccc1CCc1[n]2c(C3n4ccc(C(C)(C)C)[n]4[Cu]2([n]2n3ccc2C(C)(C)C)[N]#CC)ccc1)[N]#CC.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
• Title of publication: The bridge towards a more stable and active side-on-peroxido (Cu₂^II(µ-η²:η²-O₂)) complex as a tyrosinase model system.
• Authors of publication: Dalhoff, Rosalie; Schmidt, Regina; Steeb, Lena; Rabatinova, Kristina; Witte, Matthias; Teeuwen, Simon; Benjamaâ, Salim; Hüppe, Henrika; Hoffmann, Alexander; Herres-Pawlis, Sonja
• Journal of publication: Faraday discussions
• Year of publication: 2023
• Journal volume: 244
• Journal issue: 0
• Pages of publication: 134 - 153
• a: 13.994 ± 0.003 Å
• b: 13.812 ± 0.003 Å
• c: 15.483 ± 0.003 Å
• α: 90°
• β: 109.81 ± 0.03°
• γ: 90°
• Cell volume: 2815.5 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0637
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No