Information card for entry 7228314

Structure parameters

• Formula: C9 H11 N5 O5
• Calculated formula: C9 H11 N5 O5
• SMILES: Oc1ccc(/C=N/n2c[nH+]nc2)cc1.N(=O)(=O)[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: 7.144 ± 0.0014 Å
• b: 18.168 ± 0.004 Å
• c: 9.376 ± 0.0019 Å
• α: 90°
• β: 104.84 ± 0.03°
• γ: 90°
• Cell volume: 1176.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1022
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1644
• Weighted residual factors for all reflections included in the refinement: 0.1848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No