Information card for entry 4516967

Structure parameters

• Formula: C19 H20 N4 O4 S2
• Calculated formula: C19 H20 N4 O4 S2
• SMILES: S(=O)(=O)(Nc1nc(C)cc(n1)C)c1ccc(N)cc1.Sc1c(C(=O)O)cccc1
• Title of publication: Combinations of Tautomeric Forms and Neutral-Cationic Forms in the Cocrystals of Sulfamethazine with Carboxylic Acids.
• Authors of publication: Singh, Munendra Pal; Baruah, Jubaraj B.
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 7
• Pages of publication: 11609 - 11620
• a: 11.002 ± 0.003 Å
• b: 13.517 ± 0.004 Å
• c: 13.733 ± 0.004 Å
• α: 90°
• β: 90.081 ± 0.004°
• γ: 90°
• Cell volume: 2042.3 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.1816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No