Information card for entry 4339433

Structure parameters

• Formula: C76 H45 Cu6 F30 N7 O2 S8
• Calculated formula: C76 H45 Cu6 F30 N7 O2 S8
• SMILES: c1(ccn2Cc3c(c(c(c[n]3[Cu]([n]12)[S]1(c2c(c(c(c(c2F)F)F)F)F)[Cu]234[S](c5c(c(c(c(c5F)F)F)F)F)[Cu]53([N]#CC)[S](c3c(c(c(c(c3F)F)F)F)F)[Cu]145[S](c1c(c(c(c(c1F)F)F)F)F)[Cu]([S]2c1c(c(c(c(c1F)F)F)F)F)[S](c1c(c(c(c(c1F)F)F)F)F)[Cu]12[n]3c(Cn4ccc(c5ccccc5[S]2C)[n]14)c(c(c(c3)C)OC)C)C)OC)C)c1ccccc1SC
• Title of publication: Mononuclear and polynuclear copper(I) complexes with a new N,N',S-donor ligand and with structural analogies to the copper thionein core.
• Authors of publication: Gennari, Marcello; Lanfranchi, Maurizio; Cammi, Roberto; Pellinghelli, Maria Angela; Marchiò, Luciano
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 24
• Pages of publication: 10143 - 10152
• a: 15.502 ± 0.002 Å
• b: 16.672 ± 0.002 Å
• c: 18.535 ± 0.002 Å
• α: 106.93 ± 0.01°
• β: 100.92 ± 0.01°
• γ: 93.45 ± 0.01°
• Cell volume: 4465.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2778
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No