Information card for entry 4103951

Structure parameters

• Formula: C296 H362 N24 Na20 O162 S16
• Calculated formula: C290 H204 N24 Na20 O114.4 S16
• SMILES: n1c2ccc1=C(c1[nH]c(cc1)C(=c1nc(cc1)C(=c1[nH]c(=C2c2cc[n+](cc2)C)cc1)c1cc[n+](cc1)C)c1cc[n+](cc1)C)c1cc[n+](cc1)C.n1c2ccc1=C(c1[nH]c(cc1)C(=c1nc(cc1)C(=c1[nH]c(=C2c2cc[n+](cc2)C)cc1)c1cc[n+](cc1)C)c1cc[n+](cc1)C)c1cc[n+](cc1)C.n1c2ccc1=C(c1[nH]c(cc1)C(=c1nc(cc1)C(=c1[nH]c(=C2c2cc[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+].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+].OC.OC.CO.CO.O.O.O.O.O.O.O.OC.CO.OC.CO.O.O.O.O
• Title of publication: Nanoporous Crystals of Calixarene/Porphyrin Supramolecular Complex Functionalized by Diffusion and Coordination of Metal Ions
• Authors of publication: Rita De Zorzi; Nicol Guidolin; Lucio Randaccio; Roberto Purrello; Silvano Geremia
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 2487 - 2489
• a: 50.3695 ± 0.0007 Å
• b: 50.3695 ± 0.0007 Å
• c: 48.0517 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 121911 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1379
• Residual factor for significantly intense reflections: 0.1173
• Weighted residual factors for significantly intense reflections: 0.3237
• Weighted residual factors for all reflections included in the refinement: 0.3567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 1 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No