Information card for entry 4331012

Structure parameters

• Formula: C62 H63 Cu2 F6 N11 O11 S2
• Calculated formula: C62 H63 Cu2 F6 N11 O11 S2
• SMILES: c12c(c3ccccc3)n(c3[C@](c4[n](ccn4C)[Cu]4([OH][Cu]5([n]6c([C@](c7[n]5ccn7C)(c5ccccn5)OC)n(c(c6c5ccccc5)c5ccccc5)C)[O]4c4ccccc14)([n]23)OS(=O)(=O)C(F)(F)F)(c1ccccn1)OC)C.CCOCC.C(F)(F)(F)S(=O)(=O)[O-].C(#N)C.c12c(c3ccccc3)n(c3[C@@](c4[n](ccn4C)[Cu]4([OH][Cu]5([n]6c([C@@](c7[n]5ccn7C)(c5ccccn5)OC)n(c(c6c5ccccc5)c5ccccc5)C)[O]4c4ccccc14)([n]23)OS(=O)(=O)C(F)(F)F)(c1ccccn1)OC)C.CCOCC.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: 11.0535 ± 0.0005 Å
• b: 17.6171 ± 0.0013 Å
• c: 33.4948 ± 0.0019 Å
• α: 90°
• β: 91.046 ± 0.004°
• γ: 90°
• Cell volume: 6521.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0762
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No