Information card for entry 2235307

Structure parameters

• Chemical name: Bis(3-methylanilinium) naphthalene-1,5-disulfonate
• Formula: C24 H26 N2 O6 S2
• Calculated formula: C24 H26 N2 O6 S2
• SMILES: c1(c2cccc(c2ccc1)S(=O)(=O)[O-])S(=O)(=O)[O-].[NH3+]c1cccc(C)c1.Cc1cccc(c1)[NH3+]
• Title of publication: Bis(3-methylanilinium) naphthalene-1,5-disulfonate
• Authors of publication: Liu, Ming-Liang; Chen, Zi-Qi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1745
• a: 8.3426 ± 0.0017 Å
• b: 19.896 ± 0.004 Å
• c: 7.067 ± 0.0014 Å
• α: 90°
• β: 90.14 ± 0.03°
• γ: 90°
• Cell volume: 1173 ± 0.4 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: 0.0865
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.1881
• Weighted residual factors for all reflections included in the refinement: 0.1896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.215
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes