Information card for entry 7055985

Structure parameters

• Formula: C21 H36 N6 O5 S
• Calculated formula: C21 H36 N6 O5 S
• SMILES: S(=O)(=O)([O-])[O-].OC.N(Cc1[nH]ccc1)CC(C[NH2+]Cc1[nH]ccc1)(C[NH2+]Cc1[nH]ccc1)C
• Title of publication: Efficient and selective separation of aqueous sulfate through recognition and precipitation
• Authors of publication: Ke, Ya-Ting; Chou, Wei-Tzu; Chiang, Yi-Fen; Hsieh, Chang-Chih; Horng, Yih-Chern
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 6
• Pages of publication: 2249
• a: 9.666 ± 0.007 Å
• b: 9.761 ± 0.006 Å
• c: 14.448 ± 0.011 Å
• α: 104.97 ± 0.05°
• β: 108.43 ± 0.05°
• γ: 91.04 ± 0.06°
• Cell volume: 1241.9 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1682
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1818
• Weighted residual factors for all reflections included in the refinement: 0.2251
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No