Information card for entry 2200347

Structure parameters

• Common name: Tri(L-Isoleucinium) sulfate bisulfate
• Chemical name: Tri(L-Isoleucinium) sulfate bisulfate
• Formula: C18 H43 N3 O14 S2
• Calculated formula: C18 H43 N3 O14 S2
• SMILES: S(=O)(=O)(O)[O-].S(=O)(=O)([O-])[O-].OC(=O)[C@@H]([NH3+])[C@@H](C)CC.OC(=O)[C@@H]([NH3+])[C@@H](C)CC.OC(=O)[C@@H]([NH3+])[C@@H](C)CC
• Title of publication: Tri(<small>L</small>-isoleucinium) sulfate bisulfate
• Authors of publication: B. Sridhar; N. Srinivasan; R. K. Rajaram
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 6
• Pages of publication: o558 - o560
• a: 6.743 ± 0.005 Å
• b: 19.418 ± 0.005 Å
• c: 22.095 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2893 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.145
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes