Information card for entry 2227775

Structure parameters

• Common name: 2,3-diaminopyridinium sorbate
• Chemical name: 2,3-Diaminopyridinium (2<i>E</i>,4<i>E</i>)-hexa-2,4-dienoate
• Formula: C11 H15 N3 O2
• Calculated formula: C11 H15 N3 O2
• SMILES: [O-]C(=O)/C=C/C=C/C.[nH+]1cccc(N)c1N
• Title of publication: 2,3-Diaminopyridinium (2<i>E</i>,4<i>E</i>)-hexa-2,4-dienoate
• Authors of publication: Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2369
• a: 9.044 ± 0.0003 Å
• b: 10.6964 ± 0.0003 Å
• c: 12.4632 ± 0.0004 Å
• α: 90°
• β: 94.947 ± 0.002°
• γ: 90°
• Cell volume: 1201.18 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0936
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes