Information card for entry 4513015

Structure parameters

• Common name: sulfamethizole sulfate
• Formula: C18 H22 N8 O8 S5
• Calculated formula: C18 H22 N8 O8 S5
• SMILES: S1C(=NNC1=NS(=O)(=O)c1ccc([NH3+])cc1)C.S1C(=NNC1=NS(=O)(=O)c1ccc([NH3+])cc1)C.S(=O)(=O)([O-])[O-]
• Title of publication: “Conformational Simulation” of Sulfamethizole by Molecular Complexation and Insights from Charge Density Analysis: Role of Intramolecular S···O Chalcogen Bonding
• Authors of publication: Thomas, Sajesh P.; Veccham, Srimukh Prasad K. P.; Farrugia, Louis J.; Guru Row, T. N.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 2110
• a: 5.7635 ± 0.0003 Å
• b: 14.2583 ± 0.0006 Å
• c: 16.1039 ± 0.0008 Å
• α: 81.266 ± 0.004°
• β: 81.295 ± 0.004°
• γ: 79.045 ± 0.004°
• Cell volume: 1273.93 ± 0.11 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No