Information card for entry 4512912

Structure parameters

• Common name: sulphamethizole
• Formula: C18 H22 N8 O8 S5
• Calculated formula: C18 H22 N8 O8 S5
• 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: 5.6964 ± 0.0001 Å
• b: 14.209 ± 0.0002 Å
• c: 15.9716 ± 0.0002 Å
• α: 81.479 ± 0.001°
• β: 82.263 ± 0.001°
• γ: 79.158 ± 0.001°
• Cell volume: 1248.05 ± 0.03 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 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: 0.031
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for all reflections included in the refinement: 0.024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No