Information card for entry 2234952

Structure parameters

• Chemical name: Bis(butan-1-aminium) naphthalene-1,5-disulfonate
• Formula: C18 H30 N2 O6 S2
• Calculated formula: C18 H30 N2 O6 S2
• SMILES: C(CCC)[NH3+].c1ccc(c2cccc(c12)S(=O)(=O)[O-])S(=O)(=O)[O-].C(CCC)[NH3+]
• Title of publication: Bis(butan-1-aminium) 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: 6
• Pages of publication: o1595
• a: 8.1532 ± 0.0016 Å
• b: 9.2582 ± 0.0019 Å
• c: 14.108 ± 0.005 Å
• α: 90°
• β: 108.02 ± 0.03°
• γ: 90°
• Cell volume: 1012.7 ± 0.5 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: 0.0445
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes