Information card for entry 4331008

Structure parameters

• Formula: C60 H56 Cu2 F6 N12 O8 S2
• Calculated formula: C60 H56 Cu2 F6 N12 O8 S2
• SMILES: c12[n](c(c(n1C)c1ccccc1)c1ccccc1)[Cu]13[n]4c([C@@]2(OC)c2[n](cccc2)[Cu]23[n]3c(n(c(c3c3ccccc3)c3ccccc3)C)[C@@](OC)(c3[n]1cccc3)c1[n]2ccn1C)n(cc4)C.FC(S(=O)(=O)[O-])(F)F.N#CC.FC(F)(F)S(=O)(=O)[O-].N#CC
• Title of publication: Chiral Tripodal Ligand Containing Three N-Heterocyclic Donor Functions and Its Copper Complexes: Crystallization of [LCuI]22+/[L2CuII]2+ Stereoisomers and Tyrosinase Activity
• Authors of publication: Aline Arnold; Christian Limberg; Ramona Metzinger
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 12210 - 12217
• a: 10.4711 ± 0.0016 Å
• b: 12.6057 ± 0.0016 Å
• c: 13.248 ± 0.002 Å
• α: 104.122 ± 0.011°
• β: 106.123 ± 0.011°
• γ: 110.913 ± 0.01°
• Cell volume: 1450 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0677
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No