Information card for entry 7212896

Structure parameters

• Formula: C288 H342.38 Cu3 N24 Na20 O159.26 S16
• Calculated formula: C287 H204 Cu3 N24 Na20 O106 S16
• SMILES: [Cu]123[n]4c5=C(c6n1c(cc6)C(=c1[n]2c(cc1)C(=c1n3c(=C(c4cc5)c2cc[n+](cc2)C)cc1)c1cc[n+](cc1)C)c1cc[n+](cc1)C)c1cc[n+](cc1)C.[Cu]123[n]4c5=C(c6n1c(cc6)C(=c1[n]2c(cc1)C(=c1n3c(=C(c4cc5)c2cc[n+](cc2)C)cc1)c1cc[n+](cc1)C)c1cc[n+](cc1)C)c1cc[n+](cc1)C.C1c2c(c(cc(c2)S(=O)(=O)[O-])Cc2c(c(Cc3c(c(Cc4c(c1cc(c4)S(=O)(=O)[O-])OCC(=O)[O-])cc(c3)S(=O)(=O)[O-])OCC(=O)[O-])cc(c2)S(=O)(=O)[O-])OCC(=O)[O-])OCC(=O)[O-].[Na+].C1c2c(c(cc(c2)S(=O)(=O)[O-])Cc2c(OCC(=O)[O-])c(Cc3c(c(Cc4c(c1cc(c4)S(=O)(=O)[O-])OCC(=O)[O-])cc(c3)S(=O)(=O)[O-])OCC(=O)[O-])cc(S(=O)(=O)[O-])c2)OCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].OCCOCCOCCOCCOCCO.O.O.O.O.[Cu]123n4c5=C(c6[n]1c(=C(c1n2c(cc1)C(=c1[n]3c(C(=c4cc5)c2cc[n+](cc2)C)cc1)c1cc[n+](cc1)C)c1cc[n+](cc1)C)cc6)c1cc[n+](cc1)C.C1c2c(c(cc(c2)S(=O)(=O)[O-])Cc2c(c(Cc3c(c(Cc4c(c1cc(c4)S(=O)(=O)[O-])OCC(=O)[O-])cc(c3)S(=O)(=O)[O-])OCC(=O)[O-])cc(c2)S(=O)(=O)[O-])OCC(=O)[O-])OCC(=O)[O-].[Na+].C1c2c(c(cc(c2)S(=O)(=O)[O-])Cc2c(OCC(=O)[O-])c(Cc3c(c(Cc4c(c1cc(c4)S(=O)(=O)[O-])OCC(=O)[O-])cc(c3)S(=O)(=O)[O-])OCC(=O)[O-])cc(S(=O)(=O)[O-])c2)OCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• Title of publication: A bifunctionalized porous material containing discrete assemblies of copper-porphyrins and calixarenes metallated by ion diffusion
• Authors of publication: De Zorzi, Rita; Guidolin, Nicol; Randaccio, Lucio; Geremia, Silvano
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 4056
• a: 50.411 ± 0.0007 Å
• b: 50.411 ± 0.0007 Å
• c: 48.082 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 122189 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1242
• Residual factor for significantly intense reflections: 0.1023
• Weighted residual factors for significantly intense reflections: 0.2637
• Weighted residual factors for all reflections included in the refinement: 0.2839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No