Information card for entry 2232083

Structure parameters

• Chemical name: Piperazine-1,4-diium naphthalene-1,5-disulfonate
• Formula: C14 H18 N2 O6 S2
• Calculated formula: C14 H18 N2 O6 S2
• SMILES: C1[NH2+]CC[NH2+]C1.c1c(S(=O)(=O)[O-])c2c(c(ccc2)S(=O)(=O)[O-])cc1
• Title of publication: Piperazine-1,4-diium naphthalene-1,5-disulfonate
• Authors of publication: Wei, Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2811
• a: 11.997 ± 0.002 Å
• b: 7.2959 ± 0.0015 Å
• c: 9.1453 ± 0.0018 Å
• α: 90°
• β: 96 ± 0.03°
• γ: 90°
• Cell volume: 796.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes