Information card for entry 7106900

Structure parameters

• Formula: C89 H87 Cu4 F21 N37 O21 S7
• Calculated formula: C89 H78 Cu4 F21 N37 O21 S7
• SMILES: c1[n]2c3cc4[n]1[Cu]156([N](N4C)=Cc4[n]1cccc4)[n]1c[n]4c(cc1N(C)[N]5=Cc1cccc[n]61)N(C)[N]1=Cc5cccc[n]5[Cu]5641[n]1c[n]4c(cc1N([N]5=Cc1[n]6cccc1)C)N(C)[N]1=Cc5cccc[n]5[Cu]5641[n]1c[n]4c(cc1N(C)[N]5=Cc1cccc[n]61)N(C)[N]1=Cc5cccc[n]5[Cu]5241[N](=Cc1cccc[n]51)N3C.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(S(=O)(=O)[O-])(F)F.S(=O)(=O)(C(F)(F)F)[O-].C(#N)C.C(#N)C.C(#N)C.C(C)#N.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].C(#N)C
• Title of publication: Modulation of self-assembly and magnetism of Cu(II) grids in solution
• Authors of publication: Nathalie Parizel; Juan Ramirez; Christophe Burg; Sylvie Choua; Maxime Bernard; Serge Gambarelli; Vincent Maurel; Lydia Brelot; Jean-Marie Lehn; Philippe Turek; Adrian-Mihail Stadler
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 10951
• a: 23.0185 ± 0.0004 Å
• b: 20.8028 ± 0.0003 Å
• c: 28.2909 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13547.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1665
• Residual factor for significantly intense reflections: 0.1047
• Weighted residual factors for significantly intense reflections: 0.294
• Weighted residual factors for all reflections included in the refinement: 0.3277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No