Information card for entry 2233128

Structure parameters

• Chemical name: Bis(3-hydroxypropanaminium) naphthalene-1,5-disulfonate
• Formula: C16 H26 N2 O8 S2
• Calculated formula: C16 H26 N2 O8 S2
• SMILES: c1cc(c2c(c(ccc2)S(=O)(=O)[O-])c1)S(=O)(=O)[O-].C([NH3+])CCO.C(CCO)[NH3+]
• Title of publication: Bis(3-hydroxypropanaminium) naphthalene-1,5-disulfonate
• Authors of publication: Jin, Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o212
• a: 10.004 ± 0.002 Å
• b: 8.8311 ± 0.0018 Å
• c: 11.183 ± 0.002 Å
• α: 90°
• β: 92.79 ± 0.03°
• γ: 90°
• Cell volume: 986.8 ± 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: 0.0562
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes