Information card for entry 7053367

Structure parameters

• Formula: C72 H92 Cu2 N16 O34 S2
• Calculated formula: C72 H64 Cu2 N16 O24 S2
• SMILES: S(=O)(=O)([O-])[O-].c1[n]2cc(cc1)NC(=O)c1cccc(c1)C(=O)Nc1ccc[n](c1)[Cu]13([n]4cccc(c4)NC(=O)c4cccc(c4)C(=O)Nc4ccc[n]([Cu]2([n]2cccc(c2)NC(=O)c2cccc(c2)C(=O)Nc2ccc[n]3c2)([OH2])([OH2])[n]2cccc(c2)NC(=O)c2cccc(C(=O)Nc3ccc[n]1c3)c2)c4)([OH2])[OH2].O.O.S(=O)(=O)([O-])[O-].O.O
• Title of publication: Metalla-macro-tricyclic cryptands: anion encapsulation and selective separation of sulfate via in situ crystallization
• Authors of publication: Adarsh, N. N.; Tocher, Derek A.; Ribas, Joan; Dastidar, Parthasarathi
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2458
• a: 12.874 ± 0.003 Å
• b: 13.211 ± 0.003 Å
• c: 14.871 ± 0.004 Å
• α: 103.703 ± 0.003°
• β: 99.287 ± 0.003°
• γ: 112.473 ± 0.003°
• Cell volume: 2179.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No