Information card for entry 2021062

Structure parameters

• Chemical name: Ethanolaminium 4-[(pyrimidin-2-ylazanidyl)sulfonyl]aniline monohydrate
• Formula: C12 H19 N5 O4 S
• Calculated formula: C12 H19 N5 O4 S
• SMILES: S(=O)([O-])(=Nc1ncccn1)c1ccc(N)cc1.OCC[NH3+].O
• 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: 12.7755 ± 0.0004 Å
• b: 9.8979 ± 0.0004 Å
• c: 11.5366 ± 0.0004 Å
• α: 90°
• β: 93.508 ± 0.003°
• γ: 90°
• Cell volume: 1456.08 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0484
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes