Information card for entry 4513013

Structure parameters

• Common name: sulfamethizole:4-aminopyridine hemihydrate
• Formula: C14 H17 N6 O2.5 S2
• Calculated formula: C14 H17 N6 O2.5 S2
• SMILES: s1c(nnc1N=S([O-])(=O)c1ccc(N)cc1)C.Nc1cc[nH+]cc1.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: 8.2663 ± 0.0004 Å
• b: 13.2756 ± 0.0006 Å
• c: 16.3969 ± 0.0007 Å
• α: 80.078 ± 0.004°
• β: 77.538 ± 0.004°
• γ: 87.524 ± 0.004°
• Cell volume: 1730.69 ± 0.14 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: 0.0684
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1561
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No