Information card for entry 7055987

Structure parameters

• Formula: C50 H72 N14 O6 S
• Calculated formula: C50 H72 N14 O6 S
• SMILES: CC1(C[NH2+]Cc2ccc[nH]2)CN(C(N(C1)Cc1[nH]ccc1)c1[nH]ccc1)Cc1ccc[nH]1.[O-]S(=O)(=O)[O-].O.CC1(C[NH2+]Cc2ccc[nH]2)CN(C(N(C1)Cc1[nH]ccc1)c1[nH]ccc1)Cc1[nH]ccc1.O
• 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: 23.541 ± 0.004 Å
• b: 23.541 ± 0.004 Å
• c: 59.81 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 28705 ± 16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.1417
• Residual factor for significantly intense reflections: 0.1019
• Weighted residual factors for significantly intense reflections: 0.2621
• Weighted residual factors for all reflections included in the refinement: 0.2863
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No