Information card for entry 2230735

Structure parameters

• Chemical name: Bis(2-hydroxyethanaminium) naphthalene-1,5-disulfonate
• Formula: C14 H22 N2 O8 S2
• Calculated formula: C14 H22 N2 O8 S2
• SMILES: c1(cccc2c(cccc12)S(=O)(=O)[O-])S(=O)(=O)[O-].OCC[NH3+].C(CO)[NH3+]
• Title of publication: Bis(2-hydroxyethanaminium) naphthalene-1,5-disulfonate
• Authors of publication: Wang, Cong; Yang, Sheng Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1847
• a: 9.7946 ± 0.0014 Å
• b: 8.9011 ± 0.0013 Å
• c: 10.405 ± 0.0016 Å
• α: 90°
• β: 104.334 ± 0.002°
• γ: 90°
• Cell volume: 878.9 ± 0.2 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: 0.0304
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes