Information card for entry 2216786

Structure parameters

• Chemical name: Piperazine-1,4-diium bis(3-carboxy-4-hydroxybenzenesulfonate) dihydrate
• Formula: C18 H26 N2 O14 S2
• Calculated formula: C18 H26 N2 O14 S2
• SMILES: c1(cc(c(cc1)O)C(=O)O)S(=O)(=O)[O-].C1[NH2+]CC[NH2+]C1.O.c1(cc(c(cc1)O)C(=O)O)S(=O)(=O)[O-].O
• Title of publication: Piperazine-1,4-diium bis(3-carboxy-4-hydroxybenzenesulfonate) dihydrate
• Authors of publication: Zhen-Huan Li; Kun-Mei, Su
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4744 - o4744
• a: 6.898 ± 0.0013 Å
• b: 7.2012 ± 0.0014 Å
• c: 12.8 ± 0.002 Å
• α: 100.28 ± 0.003°
• β: 93.084 ± 0.003°
• γ: 111.459 ± 0.003°
• Cell volume: 577.31 ± 0.18 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0402
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes