Information card for entry 2224346

Structure parameters

• Chemical name: 5-(Dimethylammonio)naphthalene-1-sulfonate dihydrate
• Formula: C12 H17 N O5 S
• Calculated formula: C12 H17 N O5 S
• SMILES: C[NH+](C)c1cccc2c(cccc12)S(=O)(=O)[O-].O.O
• Title of publication: 5-(Dimethylammonio)naphthalene-1-sulfonate dihydrate
• Authors of publication: Xiao, Zuo-an; Zhan, Dan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3017
• a: 8.1179 ± 0.0007 Å
• b: 7.7383 ± 0.0007 Å
• c: 21.4249 ± 0.0019 Å
• α: 90°
• β: 91.527 ± 0.001°
• γ: 90°
• Cell volume: 1345.4 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes