Information card for entry 7247113

Structure parameters

• Common name: piperazine-1,4-diium di-sorbate
• Chemical name: piperazine-1,4-diium di-2e,4e-hexadienoicate
• Formula: C16 H26 N2 O4
• Calculated formula: C16 H26 N2 O4
• 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: 5.6474 ± 0.0009 Å
• b: 7.3558 ± 0.0011 Å
• c: 10.9693 ± 0.0015 Å
• α: 108.023 ± 0.013°
• β: 94.575 ± 0.012°
• γ: 99.275 ± 0.013°
• Cell volume: 423.55 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0553
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No