Information card for entry 7228313

Structure parameters

• Formula: C18 H22 N8 O8 S
• Calculated formula: C18 H22 N8 O8 S
• SMILES: S(=O)(=O)([O-])[O-].Oc1ccc(/C=N/n2c[nH+]nc2)cc1.Oc1ccc(/C=N/n2c[nH+]nc2)cc1.O.O
• Title of publication: Selective separation of aqueous sulfate anions via crystallization of sulfate-water clusters
• Authors of publication: Luo, Yang-Hui; Wang, Jin-Wen; Li, Yao-Jia; Chen, Chen; An, Pei-Jing; Wang, Senlin; You, Chao-Qun; Sun, Baiwang
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 6.77 ± 0.0014 Å
• b: 20.084 ± 0.004 Å
• c: 16.848 ± 0.003 Å
• α: 90°
• β: 101.5 ± 0.03°
• γ: 90°
• Cell volume: 2244.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1002
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No