Information card for entry 4103953

Structure parameters

• Formula: C69 H62 N6 Na3 Ni O28.75 S4
• Calculated formula: C69 N6 Na3 Ni O25 S4
• SMILES: [nH]1c(ccc1=C2c1cc[n+](cc1)C)C(c1cc[n+](cc1)C)=c1[n-]c(cc1)=C(c1cc[n+](cc1)C)c1[nH]c(cc1)=C(c1cc[n+](cc1)C)c1[n-]c2cc1.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-].[Ni+2].O.[Na+].[Na+].[Na+]
• 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: 49.646 ± 0.014 Å
• b: 49.646 ± 0.014 Å
• c: 50.592 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 124695 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 141
• Hermann-Mauguin space group symbol: I 41/a m d :2
• Hall space group symbol: -I 4bd 2
• Residual factor for all reflections: 0.2453
• Residual factor for significantly intense reflections: 0.218
• Weighted residual factors for significantly intense reflections: 0.4991
• Weighted residual factors for all reflections included in the refinement: 0.5358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.916
• Diffraction radiation wavelength: 1 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No