Information card for entry 7106500

Structure parameters

• Formula: C32 H24 N2 O7 S
• Calculated formula: C32 H21 N2 O7 S
• SMILES: S(=O)(=O)([O-])c1cc(c(cc1)C(=O)[O-])C(=O)[O-].[nH+]1ccc(cc1)c1cc[nH+]cc1.c1cccc2c1cc1c(c2)cccc1
• 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: 17.683 ± 0.008 Å
• b: 11.118 ± 0.005 Å
• c: 13.547 ± 0.006 Å
• α: 90°
• β: 95.469 ± 0.013°
• γ: 90°
• Cell volume: 2651 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1323
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1677
• Weighted residual factors for all reflections included in the refinement: 0.2082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No