Information card for entry 2021060

Structure parameters

• Chemical name: 4-[(Pyrimidin-2-yl)sulfamoyl]anilinium tetraaqua[7-oxo-8-(phenylhydrazinylidene)naphthalene-1,3-disulfonato]sodium(I) sesquihydrate
• Formula: C26 H32 N6 Na O14.5 S3
• Calculated formula: C26 H32 N6 Na O14.5 S3
• SMILES: c1(=N\S(=O)(=O)c2ccc(cc2)[NH3+])\nccc[nH]1.c1ccccc1N/N=C1/c2c(cc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])C=CC1=O.O.O.[Na]([OH2])([OH2])([OH2])[OH2]
• Title of publication: Salt forms of sulfadiazine with alkali metal and organic cations
• Authors of publication: Campbell, Gemma; Fisher, Rebecca; Kennedy, Alan R.; King, Nathan L. C.; Spiteri, Rebecca
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 4
• a: 12.7688 ± 0.0001 Å
• b: 16.904 ± 0.0001 Å
• c: 15.7411 ± 0.0001 Å
• α: 90°
• β: 107.609 ± 0.001°
• γ: 90°
• Cell volume: 3238.42 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.029
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes