Information card for entry 2021057

Structure parameters

• Chemical name: Diaqua{4-[(pyrimidin-2-ylazanidyl-κ<i>N</i>^1^)sulfonyl-κ<i>O</i>]aniline}lithium(I)
• Formula: C10 H13 Li N4 O4 S
• Calculated formula: C10 H13 Li N4 O4 S
• SMILES: [Li]1(OS(=O)(=Nc2[n]1cccn2)c1ccc(N)cc1)([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: 11.5095 ± 0.0004 Å
• b: 12.0788 ± 0.0005 Å
• c: 9.5184 ± 0.0004 Å
• α: 90°
• β: 91.063 ± 0.003°
• γ: 90°
• Cell volume: 1323.03 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes