Information card for entry 2214313

Structure parameters

• Chemical name: 4,4'-Iminodipyridinium 5-hydroxyisophthalate trihydrate
• Formula: C18 H21 N3 O8
• Calculated formula: C18 H21 N3 O8
• SMILES: [O-]C(=O)c1cc(cc(O)c1)C(=O)[O-].O.O.O.[nH+]1ccc(Nc2cc[nH+]cc2)cc1
• Title of publication: 4,4'-Iminodipyridinium 5-hydroxyisophthalate trihydrate
• Authors of publication: Braverman, Maxwell A.; LaDuca, Robert L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3167 - o3167
• a: 7.266 ± 0.003 Å
• b: 32.701 ± 0.012 Å
• c: 8.373 ± 0.003 Å
• α: 90°
• β: 109.971 ± 0.006°
• γ: 90°
• Cell volume: 1869.8 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0582
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes