Information card for entry 2217859

Structure parameters

• Chemical name: Bis(4,4'-methylenedianilinium) naphthalene-1,5-disulfonate dihydrate
• Formula: C23 H26 N2 O8 S2
• Calculated formula: C23 H26 N2 O8 S2
• SMILES: c1cc(ccc1Cc1ccc(cc1)[NH3+])[NH3+].c1(cccc2c1cccc2S(=O)(=O)[O-])S(=O)(=O)[O-].O.O
• Title of publication: Bis(4,4'-methylenedianilinium) naphthalene-1,5-disulfonate dihydrate
• Authors of publication: Wei, Lin-Heng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o734
• a: 7.9652 ± 0.0006 Å
• b: 10.9135 ± 0.0008 Å
• c: 13.8158 ± 0.001 Å
• α: 87.429 ± 0.001°
• β: 85.82 ± 0.001°
• γ: 83.262 ± 0.001°
• Cell volume: 1188.72 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes