Information card for entry 4308121

Structure parameters

• Formula: C30 H51 Cu2 F6 N6 O6 S2
• Calculated formula: C30 H51 Cu2 F6 N6 O6 S2
• SMILES: [Cu]12[N](=Cc3cc(C=[N]4[Cu]5([N](C)(C)CCC[NH]5CCC4)OS(=O)(=O)C(F)(F)F)cc(c3)C(C)(C)C)CCC[NH]1CCC[N]2(C)C.FC(S(=O)(=O)[O-])(F)F
• Title of publication: Fast O2 Binding at Dicopper Complexes Containing Schiff-Base Dinucleating Ligands
• Authors of publication: Anna Company; Laura Gómez; Rubén Mas-Ballesté; Ivan V. Korendovych; Xavi Ribas; Albert Poater; Teodor Parella; Xavier Fontrodona; Jordi Benet-Buchholz; Miquel Solà; Que, Jr., Lawrence; Elena V. Rybak-Akimova; Miquel Costas
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 4997 - 5012
• a: 16.0444 ± 0.0016 Å
• b: 14.7659 ± 0.0014 Å
• c: 17.428 ± 0.0017 Å
• α: 90°
• β: 110.071 ± 0.002°
• γ: 90°
• Cell volume: 3878.1 ± 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: 0.0423
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No