Information card for entry 2206998

Structure parameters

• Chemical name: 1-Carboxymethyl-3-hydroxypyridinium nitrate‒3-hydroxypyridinium-1-acetate (1/1)
• Formula: C14 H15 N3 O9
• Calculated formula: C14 H15 N3 O9
• SMILES: N(=O)(=O)[O-].[n+]1(cc(O)ccc1)CC(=O)O.[n+]1(cc(O)ccc1)CC(=O)[O-]
• Title of publication: 1-Carboxymethyl-3-hydroxypyridinium nitrate‒3-hydroxypyridinium-1-acetate (1/1)
• Authors of publication: Zhu-Yan Zhang; Shan Gao; Li-Hua Huo; Jing-Gui Zhao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3487 - o3489
• a: 7.0054 ± 0.0014 Å
• b: 8.2661 ± 0.0017 Å
• c: 14.445 ± 0.003 Å
• α: 74.5 ± 0.03°
• β: 77.09 ± 0.03°
• γ: 88.37 ± 0.03°
• Cell volume: 785.2 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1683
• Weighted residual factors for all reflections included in the refinement: 0.1807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes