Information card for entry 7212897

Structure parameters

• Formula: C288 H266 Cl4 Cu3 N24 Na16 O169 S16 Zn4
• Calculated formula: C288 H204 Cl4 Cu3 N24 Na16 O118.2 S16 Zn4
• 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-])Cc2c3c(Cc4c(c(Cc5c(c1cc(c5)S(=O)(=O)[O-])OCC(=O)O[Zn](OC(=O)COc1c5Cc6c(OCC(=O)[O-])c(Cc7c(c(Cc8c(c(Cc1cc(c5)S(=O)(=O)[O-])cc(c8)S(=O)(=O)[O-])OCC(=O)[O-])cc(c7)S(=O)(=O)[O-])OCC(=O)O[Zn](OC(=O)CO3)(Cl)[OH2])cc(S(=O)(=O)[O-])c6)(Cl)[OH2])cc(c4)S(=O)(=O)[O-])OCC(=O)[O-])cc(c2)S(=O)(=O)[O-])OCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].OCCOCCO.O.O.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-])Cc2c3c(Cc4c(c(Cc5c(c1cc(c5)S(=O)(=O)[O-])OCC(=O)O[Zn](OC(=O)COc1c5Cc6c(OCC(=O)[O-])c(Cc7c(c(Cc8c(c(Cc1cc(c5)S(=O)(=O)[O-])cc(c8)S(=O)(=O)[O-])OCC(=O)[O-])cc(c7)S(=O)(=O)[O-])OCC(=O)O[Zn](OC(=O)CO3)(Cl)[OH2])cc(S(=O)(=O)[O-])c6)(Cl)[OH2])cc(c4)S(=O)(=O)[O-])OCC(=O)[O-])cc(c2)S(=O)(=O)[O-])OCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].OCCOCCO.O.O.O.O.O.O
• 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: 49.63 ± 0.0007 Å
• b: 49.63 ± 0.0007 Å
• c: 49.49 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 121901 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1137
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.2337
• Weighted residual factors for all reflections included in the refinement: 0.2625
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 1 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No