Information card for entry 7061424

Structure parameters

• Chemical name: hemikis(Piperazine-1,4-diium) 2,4-Dichlorophenoxyacetate
• Formula: C20 H22 Cl4 N2 O6
• Calculated formula: C20 H22 Cl4 N2 O6
• SMILES: Clc1c(OCC(=O)[O-])ccc(Cl)c1.Clc1c(OCC(=O)[O-])ccc(Cl)c1.[NH2+]1CC[NH2+]CC1
• Title of publication: Combined virtual and experimental screening of multicomponent crystals of 2,4-dichlorophenoxyacetic acid
• Authors of publication: Li, Jiulong; Li, Chang; Ji, Xu; Sun, Qin; Li, Zhi; Liu, He; Zhou, Lina; Jing, Dingding; Gong, Junbo; Chen, Wei
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 18
• Pages of publication: 8708 - 8719
• a: 7.5987 ± 0.0003 Å
• b: 11.3397 ± 0.0006 Å
• c: 13.647 ± 0.0007 Å
• α: 72.95 ± 0.005°
• β: 86.714 ± 0.004°
• γ: 81.523 ± 0.004°
• Cell volume: 1111.83 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No