Information card for entry 1519963

Structure parameters

• Chemical name: Ethanol-2-ammonium naphthalenesulphonate
• Formula: C12 H15 N O4 S
• Calculated formula: C12 H15 N O4 S
• SMILES: c1c(ccc2ccccc12)S(=O)(=O)[O-].C(C[NH3+])O
• Title of publication: Ethanol-2-ammonium naphthalenesulphonate
• Authors of publication: Callear, Samantha K.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 567
• a: 13.7465 ± 0.0012 Å
• b: 8.6976 ± 0.0008 Å
• c: 10.329 ± 0.0006 Å
• α: 90°
• β: 97.361 ± 0.005°
• γ: 90°
• Cell volume: 1224.77 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1242
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No