Information card for entry 4308123

Structure parameters

• Formula: C90 H71 B2 Cu2 F48 N8 O2
• Calculated formula: C90 H71 B2 Cu2 F48 N8 O2
• SMILES: [Cu]12[N](C)(C)CCC[NH]1CCCN2Cc1cc(cc(N(=O)=O)c1)C=[N]1[Cu]2([NH](CCC1)CCC[N]2(C)C)[N]#CC.FC(c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(F)F.c1(cc(cc(c1)C(F)(F)F)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(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: 18.108 ± 0.003 Å
• b: 18.952 ± 0.003 Å
• c: 55.483 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19041 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2574
• Residual factor for significantly intense reflections: 0.1199
• Weighted residual factors for significantly intense reflections: 0.2909
• Weighted residual factors for all reflections included in the refinement: 0.3706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No