Information card for entry 1568921

Structure parameters

• Formula: C32 H31 K O14
• Calculated formula: C32 H31 K O14
• SMILES: c1(c(cc(cc1)C1CC(=O)c2c(O1)cc([O-])cc2O)O)OC.[K+].O.COc1c(cc(cc1)C1CC(=O)c2c(O1)cc(O)cc2O)O.O
• Title of publication: Crystal engineering of ionic cocrystals comprising Na/K salts of hesperetin with hesperetin molecules and solubility modulation.
• Authors of publication: Jin, Shasha; Haskins, Molly M.; Deng, Cheng Hua; Matos, Catiúcia R M O; Zaworotko, Michael J.
• Journal of publication: IUCrJ
• Year of publication: 2023
• Journal volume: 10
• Journal issue: 3
• a: 11.2185 ± 0.0002 Å
• b: 10.2204 ± 0.0002 Å
• c: 13.5244 ± 0.0002 Å
• α: 90°
• β: 106.427 ± 0.001°
• γ: 90°
• Cell volume: 1487.38 ± 0.05 ų
• Cell temperature: 116 K
• Ambient diffraction temperature: 116 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No