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Information card for entry 7212896
Preview
Coordinates | 7212896.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C288 H342.38 Cu3 N24 Na20 O159.26 S16 |
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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-])c[c]c2)OCC(=O)[O-].S(=O)([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 Å3 |
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 |
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