Information card for entry 2242853

Structure parameters

• Chemical name: Potassium [4-amino-5-(benzo[<i>d</i>]thiazol-2-yl)-6-(methylsulfanyl)pyrimidin-2-yl](phenylsulfonyl)azanide dimethylformamide monosolvate hemihydrate
• Formula: C21 H22 K N6 O3.5 S3
• Calculated formula: C21 H22 K N6 O3.5 S3
• Title of publication: Crystal structure of potassium [4-amino-5-(benzo[<i>d</i>]thiazol-2-yl)-6-(methylsulfanyl)pyrimidin-2-yl](phenylsulfonyl)azanide dimethylformamide monosolvate hemihydrate
• Authors of publication: Azzam, Rasha A.; Elgemeie, Galal H.; Osman, Rokia R.; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 3
• Pages of publication: 367 - 371
• a: 11.8407 ± 0.0002 Å
• b: 12.6001 ± 0.0004 Å
• c: 18.8671 ± 0.0005 Å
• α: 90.16 ± 0.002°
• β: 102.361 ± 0.002°
• γ: 117.933 ± 0.003°
• Cell volume: 2411.88 ± 0.13 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: 0.0394
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes