Information card for entry 7228319

Structure parameters

• Formula: C10 H13 N4 O5 S
• Calculated formula: C10 H13 N4 O5 S
• SMILES: S(=O)(=O)(O)[O-].[nH+]1cn(cn1)/N=C/c1ccc(cc1)C.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: 6.867 ± 0.0014 Å
• b: 9.843 ± 0.002 Å
• c: 10.687 ± 0.002 Å
• α: 96.32 ± 0.03°
• β: 105.85 ± 0.03°
• γ: 99.25 ± 0.03°
• Cell volume: 676.8 ± 0.3 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: 0.098
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1696
• Weighted residual factors for all reflections included in the refinement: 0.1923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No