Information card for entry 2205796

Structure parameters

• Chemical name: 5-(But-3-enyl)pyridinium-2-carboxylate‒5-butylpyridine-2-carboxylic acid (1/1)
• Formula: C20 H24 N2 O4
• Calculated formula: C19.999 H24 N2 O4
• Title of publication: 5-(But-3-enyl)pyridinium-2-carboxylate‒5-butylpyridine-2-carboxylic acid (1/1), a co-crystal from <i>Fusarium moniliforme</i>
• Authors of publication: Wang, Jun; Li, Guang-Wei; Lin, Yong-Cheng; Zhou, Shi-Ning; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1515 - o1516
• a: 12.01 ± 0.002 Å
• b: 10.401 ± 0.001 Å
• c: 16.988 ± 0.002 Å
• α: 90°
• β: 108.178 ± 0.002°
• γ: 90°
• Cell volume: 2016.2 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.118
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.181
• Weighted residual factors for all reflections included in the refinement: 0.229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes