Information card for entry 7106501

Structure parameters

• Formula: C56 H48 N6 O22 S4
• Calculated formula: C56 H48 N6 O22 S4
• SMILES: S(=O)(=O)([O-])[O-].S(=O)(=O)(c1c(C(=O)O)c(ccc1)C(=O)O)[O-].c1c2ccccc2ccc1.c1[nH+]ccc(c1)c1cc[nH+]cc1.c1cc(c2cc[nH+]cc2)cc[nH+]1.S(=O)(=O)([O-])[O-].S(=O)(=O)(c1c(c(ccc1)C(=O)O)C(=O)O)[O-].c1cc(cc[nH+]1)c1cc[nH+]cc1
• Title of publication: Separation of isomers of sulfophthalic acid by guest induced host framework formation with 4,4'-bipyridine.
• Authors of publication: Goutam Mahata; Sandipan Roy; Kumar Biradh
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 6614
• a: 8.345 ± 0.004 Å
• b: 10.533 ± 0.005 Å
• c: 16.28 ± 0.008 Å
• α: 102.425 ± 0.013°
• β: 93.061 ± 0.015°
• γ: 93.425 ± 0.013°
• Cell volume: 1391.7 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1174
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.1982
• Weighted residual factors for all reflections included in the refinement: 0.2308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.379
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No