Information card for entry 2311833

Structure parameters

• Chemical name: 2-{[(4-Azaniumylphenyl)sulfonyl]azanidyl}pyrimidin-1-ium nitrate
• Formula: C10 H11 N5 O5 S
• Calculated formula: C10 H11 N5 O5 S
• SMILES: S(=O)(=O)(N=C1NC=CC=N1)c1ccc([NH3+])cc1.O=N(=O)[O-]
• 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: 5.4705 ± 0.0004 Å
• b: 10.1235 ± 0.0007 Å
• c: 11.9956 ± 0.0008 Å
• α: 86.708 ± 0.006°
• β: 85.489 ± 0.006°
• γ: 74.394 ± 0.007°
• Cell volume: 637.4 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No