Information card for entry 2241503

Structure parameters

• Chemical name: Piperazine-1,4-diium bis(4-aminobenzenesulfonate)
• Formula: C16 H24 N4 O6 S2
• Calculated formula: C16 H24 N4 O6 S2
• SMILES: c1(ccc(cc1)S(=O)(=O)[O-])N.C1[NH2+]CC[NH2+]C1.c1(ccc(cc1)S(=O)(=O)[O-])N
• Title of publication: Crystal structure of piperazine-1,4-diium bis(4-aminobenzenesulfonate)
• Authors of publication: Kumar, K. Sathesh; Ranjith, S.; Sudhakar, S.; Srinivasan, P.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o1084 - o1085
• a: 10.1709 ± 0.0004 Å
• b: 8.4461 ± 0.0003 Å
• c: 21.5569 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1851.83 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes