Information card for entry 4331011

Structure parameters

• Formula: C58 H51 Cu F6 N11 O8 S2
• Calculated formula: C58 H51 Cu F6 N11 O8 S2
• SMILES: c12[C@@](c3ccccn3)(c3[n](ccn3C)[Cu]3([n]1c(c(c1ccccc1)n2C)c1ccccc1)[n]1c([C@](c2[n]3ccn2C)(c2ccccn2)OC)n(c(c1c1ccccc1)c1ccccc1)C)OC.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(#N)C.c12[C@](c3ccccn3)(c3[n](ccn3C)[Cu]3([n]1c(c(c1ccccc1)n2C)c1ccccc1)[n]1c([C@@](c2[n]3ccn2C)(c2ccccn2)OC)n(c(c1c1ccccc1)c1ccccc1)C)OC.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(#N)C
• 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: 10.8488 ± 0.001 Å
• b: 21.8798 ± 0.0012 Å
• c: 24.157 ± 0.003 Å
• α: 90°
• β: 94.864 ± 0.008°
• γ: 90°
• Cell volume: 5713.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No