Information card for entry 7247115

Structure parameters

• Common name: 2,6-Diaminopyridinium Sorbate monohydrate
• Chemical name: 2,6-Diaminopyridinium 2e,4e-hexadienoicate monohydrate
• Formula: C11 H17 N3 O3
• Calculated formula: C11 H17 N3 O3
• SMILES: [O-]C(=O)/C=C/C=C/C.[nH+]1c(N)cccc1N.O
• Title of publication: Molecular simulation studies on the design of multicomponent sorbic acid crystals for tuning solubility
• Authors of publication: Li, Chang; Wu, Di; Gao, Zhenguo; Chen, Wei
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 34
• Pages of publication: 4889 - 4901
• a: 8.8238 ± 0.0003 Å
• b: 11.919 ± 0.0003 Å
• c: 11.9562 ± 0.0003 Å
• α: 90°
• β: 95.671 ± 0.003°
• γ: 90°
• Cell volume: 1251.29 ± 0.06 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 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: 0.0415
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No