Information card for entry 7228316

Structure parameters

• Formula: C10 H11 N5 O5
• Calculated formula: C10 H11 N5 O5
• SMILES: n1(/N=C/c2cc(O)c(OC)cc2)cn[nH+]c1.O=N(=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: 8.8062 ± 0.0018 Å
• b: 17.518 ± 0.004 Å
• c: 8.1176 ± 0.0016 Å
• α: 90°
• β: 103.15 ± 0.03°
• γ: 90°
• Cell volume: 1219.4 ± 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: 0.1555
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.1798
• Weighted residual factors for all reflections included in the refinement: 0.2043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No