Information card for entry 2233178

Structure parameters

• Common name: 2,3-Diaminopyridinium sorbate‒sorbic acid (1/1)
• Chemical name: 2,3-Diaminopyridinium hexa-2,4-dienoate‒hexa-2,4-dienoic acid (1/1)
• Formula: C17 H23 N3 O4
• Calculated formula: C17 H23 N3 O4
• SMILES: [nH+]1c(N)c(N)ccc1.O=C([O-])/C=C/C=C/C.OC(=O)/C=C/C=C/C
• Title of publication: 2,3-Diaminopyridinium sorbate‒sorbic acid (1/1)
• Authors of publication: Hemamalini, Madhukar; Goh, Jia Hao; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o186
• a: 16.1636 ± 0.0017 Å
• b: 9.6538 ± 0.001 Å
• c: 12.6887 ± 0.0013 Å
• α: 90°
• β: 112.844 ± 0.002°
• γ: 90°
• Cell volume: 1824.7 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0976
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes