Information card for entry 1559737

Structure parameters

• Formula: C20 H60 Fe4 N8 O30 S6
• Calculated formula: C20 H60 Fe4 N8 O30 S6
• SMILES: C(N(C)C)=[O][Fe]123(OS(=O)(=O)O[Fe]4578OS(=[O]2)(O[Fe]29(OS(=O)(=O)O1)([O]34)OS(=O)(=O)O[Fe](OS(=O)(=O)O5)(OS(=[O]2)(O7)=O)([O]=CN(C)C)([O]=CN(C)C)[O]89)=O)[O]=CN(C)C.C[NH2+]C.C[NH2+]C.C[NH2+]C.C[NH2+]C
• Title of publication: Novel Fe₄-based metal-organic cluster-derived iron oxides/S,N dual-doped carbon hybrids for high-performance lithium storage.
• Authors of publication: Hu, Lei; Wang, Qiushi; Zhu, Xiandong; Meng, Tao; Huang, Binbin; Yang, Jindong; Lin, Xiaoming; Tong, Yexiang
• Journal of publication: Nanoscale
• Year of publication: 2021
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 716 - 723
• a: 11.767 ± 0.0003 Å
• b: 18.7367 ± 0.0004 Å
• c: 12.0965 ± 0.0003 Å
• α: 90°
• β: 117.762 ± 0.004°
• γ: 90°
• Cell volume: 2359.98 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0619
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No