Information card for entry 2311828

Structure parameters

• Chemical name: 2-{[(4-Azaniumylphenyl)sulfonyl]azanidyl}pyrimidinium chloride monohydrate
• Formula: C10 H13 Cl N4 O3 S
• Calculated formula: C10 H13 Cl N4 O3 S
• 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: 5.4118 ± 0.0004 Å
• b: 11.5632 ± 0.0008 Å
• c: 11.743 ± 0.0008 Å
• α: 109.462 ± 0.007°
• β: 94.399 ± 0.006°
• γ: 102.509 ± 0.007°
• Cell volume: 667.51 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0326
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No