Information card for entry 4513016

Structure parameters

• Formula: C18 H22 N8 O8 S4 Se
• Calculated formula: C18 H22 N8 O8 S4 Se
• SMILES: [Se](=O)(=O)([O-])[O-].S1C(=NNC1=NS(=O)(=O)c1ccc([NH3+])cc1)C.S(=O)(=O)(N=C1SC(=NN1)C)c1ccc([NH3+])cc1
• 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: 5.8358 ± 0.0005 Å
• b: 14.2437 ± 0.0014 Å
• c: 16.2986 ± 0.0017 Å
• α: 81.747 ± 0.008°
• β: 81.388 ± 0.008°
• γ: 79.17 ± 0.008°
• Cell volume: 1306.3 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.089
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0645
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No