Information card for entry 2209905

Structure parameters

• Chemical name: Butylammonium sulfadiazinate monohydrate
• Formula: C14 H23 N5 O3 S
• Calculated formula: C14 H23 N5 O3 S
• SMILES: S(=O)(=O)([N-]c1ncccn1)c1ccc(N)cc1.C([NH3+])CCC.O
• Title of publication: Butylammonium sulfadiazinate monohydrate
• Authors of publication: Heren, Zerrin; Paşaoğlu, Hümeyra; Kaştaş, Gökhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3437 - o3439
• a: 7.922 ± 0.002 Å
• b: 10.082 ± 0.002 Å
• c: 10.9514 ± 0.0018 Å
• α: 74.557 ± 0.016°
• β: 82.902 ± 0.017°
• γ: 85.34 ± 0.02°
• Cell volume: 835.6 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0441
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1058
• 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: Yes