Information card for entry 7109393

Structure parameters

• Formula: C109 H103 Cu4 F24 N37 O34 S8
• Calculated formula: C106 H94 Cu4 F24 N34 O28 S8
• SMILES: c1(c2ccccc2)[n]2c3cc4[n]1[Cu]156([N](=Cc7cccc[n]17)N4C)[n]1c(c4ccccc4)[n]4c(cc1N(C)[N]5=Cc1cccc[n]61)N(C)[N]1=Cc5cccc[n]5[Cu]5641[n]1c(c4ccccc4)[n]4c(cc1N(C)[N]5=Cc1cccc[n]61)N(C)[N]1=Cc5cccc[n]5[Cu]5641[n]1c(c4ccccc4)[n]4c(cc1N(C)[N]5=Cc1cccc[n]61)N(C)[N]1=Cc5cccc[n]5[Cu]5241[N](=Cc1cccc[n]51)N3C.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].CN(=O)=O.CN(=O)=O
• Title of publication: Grid-double-helicate interconversion
• Authors of publication: Adrian-Mihail Stadler; Christophe Burg; Juan Ramirez; Jean-Marie Lehn
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 5733
• a: 17.5751 ± 0.001 Å
• b: 44.611 ± 0.003 Å
• c: 19.336 ± 0.0012 Å
• α: 90°
• β: 111.063 ± 0.001°
• γ: 90°
• Cell volume: 14147.3 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1256
• Residual factor for significantly intense reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.2495
• Weighted residual factors for all reflections included in the refinement: 0.2745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No