Information card for entry 2231955

Structure parameters

• Chemical name: Dimethyl(4-methylphenyl)ammonium naphthalene-1,5-disulfonate dihydrate
• Formula: C28 H38 N2 O8 S2
• Calculated formula: C28 H38 N2 O8 S2
• SMILES: Cc1ccc(cc1)[NH+](C)C.O=S(=O)([O-])c1cccc2c1cccc2S(=O)(=O)[O-].O.Cc1ccc(cc1)[NH+](C)C.O
• Title of publication: Dimethyl(4-methylphenyl)ammonium naphthalene-1,5-disulfonate dihydrate
• 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: o2678
• a: 9.266 ± 0.0019 Å
• b: 9.882 ± 0.002 Å
• c: 10.26 ± 0.002 Å
• α: 109.59 ± 0.03°
• β: 115.79 ± 0.03°
• γ: 98.39 ± 0.03°
• Cell volume: 748.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0481
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes