Information card for entry 2210032

Structure parameters

• Chemical name: 2,2'-Dihydroxy-3,3'-(piperazinediium-1,4-diyl)bis(propanesulfonate) dihydrate
• Formula: C10 H26 N2 O10 S2
• Calculated formula: C10 H26 N2 O10 S2
• SMILES: O=S(=O)(C[C@@H](C[NH+]1CC[NH+](C[C@@H](CS(=O)(=O)[O-])O)CC1)O)[O-].O.O
• Title of publication: 2,2'-Dihydroxy-3,3'-(piperazinediium-1,4-diyl)bis(propanesulfonate) dihydrate
• Authors of publication: Zhao, Ji-Nan; Zhang, Hui-Qin; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3424 - o3425
• a: 8.6675 ± 0.0008 Å
• b: 7.205 ± 0.0006 Å
• c: 13.198 ± 0.001 Å
• α: 90°
• β: 96.859 ± 0.001°
• γ: 90°
• Cell volume: 818.31 ± 0.12 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes