Information card for entry 7117394

Structure parameters

• Formula: C22 H40 Cu2 F6 N6 O9 S2
• Calculated formula: C22 H40 Cu2 F6 N6 O9 S2
• SMILES: [Cu]123([O]4[Cu]5([O]=S(=O)(O1)C(F)(F)F)([N]24c1ccc(cc1)N(=O)=O)[N](C)(CCC[N]5(C)C)C)[N](C)(C)CCC[N]3(C)C.S(=O)(=O)([O])C(F)(F)F
• Title of publication: Controlled nitrene transfer from a tyrosinase-like arylnitroso-copper complex
• Authors of publication: Mohammad S. Askari; MaylisOriob; Xavier Ottenwaelder
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 11206
• a: 12.6647 ± 0.0004 Å
• b: 15.6022 ± 0.0007 Å
• c: 17.2534 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3409.2 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No