Information card for entry 7247114

Structure parameters

• Common name: Nicotinamide Sorbic acid
• Chemical name: Nicotinamide 2e,4e-hexadienoicacid
• Formula: C12 H14 N2 O3
• Calculated formula: C12 H14 N2 O3
• SMILES: O=C(O)/C=C/C=C/C.O=C(N)c1cnccc1
• 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: 4.0241 ± 0.0002 Å
• b: 7.3014 ± 0.0003 Å
• c: 20.0901 ± 0.001 Å
• α: 97.098 ± 0.004°
• β: 92.087 ± 0.004°
• γ: 90.663 ± 0.003°
• Cell volume: 585.29 ± 0.05 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 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: 0.0585
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No