Information card for entry 2311831

Structure parameters

• Chemical name: Bis(2-{[(4-azaniumylphenyl)sulfonyl]azanidyl}pyrimidin-1-ium) tetraiodide
• Formula: C20 H22 I4 N8 O4 S2
• Calculated formula: C20 H22 I4 N8 O4 S2
• SMILES: [I-].II.O=S(=O)(c1ccc(cc1)[NH3+])N=c1[nH]cccn1.c1(ccc(cc1)S(=O)(=O)N=c1[nH]cccn1)[NH3+].[I-]
• Title of publication: Eight salt forms of sulfadiazine.
• Authors of publication: Buist, Amanda R.; Dennany, Lynn; Kennedy, Alan R.; Manzie, Craig; McPhie, Katherine; Walker, Brandon
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2014
• Journal volume: 70
• Journal issue: Pt 9
• Pages of publication: 900 - 907
• a: 5.7792 ± 0.0004 Å
• b: 12.0002 ± 0.0007 Å
• c: 12.5214 ± 0.0009 Å
• α: 61.964 ± 0.007°
• β: 87.745 ± 0.005°
• γ: 76.426 ± 0.005°
• Cell volume: 742.51 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.0622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No