Information card for entry 2021058

Structure parameters

• Chemical name: Poly[{μ~3~-4-[(pyrimidin-2-ylazanidyl)sulfonyl]aniline}sodium(I)]
• Formula: C10 H9 N4 Na O2 S
• Calculated formula: C10 H9 N4 Na O2 S
• SMILES: [Na+].[O-]S(=O)(=Nc1ncccn1)c1ccc(N)cc1
• 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: 5.901 ± 0.0011 Å
• b: 10.534 ± 0.004 Å
• c: 18.389 ± 0.003 Å
• α: 90°
• β: 94.216 ± 0.015°
• γ: 90°
• Cell volume: 1140 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0473
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes