Information card for entry 2228492

Structure parameters

• Chemical name: 4-(4-Pyridyl)pyridinium 3-amino-5-carboxy-2,4,6-triiodobenzoate‒5-amino-2,4,6-triiodoisophthalic acid (1/1)
• Formula: C26 H16 I6 N4 O8
• Calculated formula: C26 H16 I6 N4 O8
• SMILES: Ic1c(C(=O)[O-])c(I)c(N)c(I)c1C(=O)O.Ic1c(C(=O)O)c(I)c(N)c(I)c1C(=O)O.[nH+]1ccc(cc1)c1ccncc1
• Title of publication: 4-(4-Pyridyl)pyridinium 3-amino-5-carboxy-2,4,6-triiodobenzoate‒5-amino-2,4,6-triiodoisophthalic acid (1/1)
• Authors of publication: Zhang, Kou-Lin; Diao, Guo-Wang; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3165
• a: 7.7388 ± 0.0004 Å
• b: 34.2377 ± 0.0019 Å
• c: 13.0739 ± 0.0007 Å
• α: 90°
• β: 106.506 ± 0.001°
• γ: 90°
• Cell volume: 3321.3 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes