Information card for entry 2226818

Structure parameters

• Chemical name: Bis(2-amino-4-methylpyridinium) terephthalate tetrahydrate
• Formula: C20 H30 N4 O8
• Calculated formula: C20 H30 N4 O8
• SMILES: [nH+]1c(N)cc(cc1)C.[nH+]1c(N)cc(cc1)C.[O-]C(=O)c1ccc(cc1)C(=O)[O-].O.O.O.O
• Title of publication: Bis(2-amino-4-methylpyridinium) terephthalate tetrahydrate
• Authors of publication: Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1925 - o1926
• a: 17.629 ± 0.0016 Å
• b: 13.8091 ± 0.0013 Å
• c: 9.2518 ± 0.0009 Å
• α: 90°
• β: 93.94 ± 0.002°
• γ: 90°
• Cell volume: 2246.9 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes