Information card for entry 2012539

Structure parameters

• Chemical name: sodium 2-hydroxy-5-nitrobenzylsulfonate monohydrate
• Formula: C7 H8 N Na O7 S
• Calculated formula: C7 H8 N Na O7 S
• SMILES: [Na+].S(=O)(=O)([O-])Cc1c(O)ccc(c1)N(=O)=O.O
• Title of publication: The sodium salt of 2-hydroxy-5-nitrobenzylsulfonic acid
• Authors of publication: Chruszcz, Maksymilian; Lewinski, Krzysztof; sodium 2-hydroxy-5-nitrobenzylsulfonate monohydrate
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: m150 - m151
• a: 12.494 ± 0.0001 Å
• b: 12.08 ± 0.0003 Å
• c: 7.16 ± 0.0003 Å
• α: 90°
• β: 105.264 ± 0.001°
• γ: 90°
• Cell volume: 1042.52 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.042
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes