Information card for entry 2015375

Structure parameters

• Common name: sodium isatin-3-semicarbazone-5-sulfonate
• Chemical name: Sodium 2-oxo-3-semicarbazono-2,3-dihydro-1H-indole-5-sulfonate dihydrate
• Formula: C9 H11 N4 Na O7 S
• Calculated formula: C9 H7 N4 Na O7 S
• SMILES: C(=O)(N)N/N=C\1c2cc(ccc2NC1=O)S(=O)(=O)[O-].O.O.[Na+]
• Title of publication: Sodium 2-oxo-3-semicarbazono-2,3-dihydro-1<i>H</i>-indole-5-sulfonate dihydrate
• Authors of publication: Pelosi, G.; Belicchi Ferrari, M.; Rodríguez-Argüelles, M. C.; Mosquera-Vázquez, S.; Sanmartín, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: m241 - m242
• a: 7.379 ± 0.003 Å
• b: 17.139 ± 0.004 Å
• c: 10.788 ± 0.003 Å
• α: 90°
• β: 105.6 ± 0.02°
• γ: 90°
• Cell volume: 1314.1 ± 0.7 ų
• Cell temperature: 291 ± 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: 0.1721
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No