Information card for entry 1573541

Structure parameters

• Formula: C22 H28 Na4 O10 P2
• Calculated formula: C22 H28 Na4 O10 P2
• SMILES: c1(cc([O-])c(cc1[O-])P(=O)([O-])c1ccccc1)P(=O)([O-])c1ccccc1.CO.CO.[Na+].[Na+].CO.CO.[Na+].[Na+]
• Title of publication: Ionically conducting Li- and Na-phosphonates as organic electrode materials for rechargeable batteries.
• Authors of publication: Zhang, Yan; Apostol, Petru; Rambabu, Darsi; Guo, Xiaolong; Liu, Xuelian; Lin, Xiaodong; Xie, Haijiao; Chen, Xiaohua; Robeyns, Koen; Wang, Jiande; Wang, Junzhong; Vlad, Alexandru
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 4
• Pages of publication: 1819 - 1825
• a: 12.6672 ± 0.0014 Å
• b: 6.1624 ± 0.0006 Å
• c: 18.016 ± 0.002 Å
• α: 90°
• β: 106.967 ± 0.012°
• γ: 90°
• Cell volume: 1345.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1318
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.1694
• Weighted residual factors for all reflections included in the refinement: 0.1881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No