Information card for entry 4516970

Structure parameters

• Formula: C21 H26 N4 O6 S
• Calculated formula: C21 H26 N4 O6 S
• SMILES: S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(cc1)N.Oc1ccc(cc1)CCC(=O)O.O
• 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: 13.4476 ± 0.0016 Å
• b: 18.841 ± 0.002 Å
• c: 18.531 ± 0.002 Å
• α: 90°
• β: 99.115 ± 0.004°
• γ: 90°
• Cell volume: 4635.8 ± 0.9 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1004
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.1904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No