Information card for entry 2311832

Structure parameters

• Chemical name: 2-{[(4-Azaniumylphenyl)sulfonyl]azanidyl}pyrimidin-1-ium tetrafluoroborate monohydrate
• Formula: C10 H13 B F4 N4 O3 S
• Calculated formula: C10 H13 B F4 N4 O3 S
• SMILES: S(=O)(=O)(N=C1NC=CC=N1)c1ccc([NH3+])cc1.[B](F)(F)(F)[F-].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: 5.8539 ± 0.0001 Å
• b: 11.3629 ± 0.0003 Å
• c: 21.208 ± 0.0006 Å
• α: 90°
• β: 90.982 ± 0.002°
• γ: 90°
• Cell volume: 1410.49 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No