Information card for entry 4516971

Structure parameters

• Formula: C50 H52 N8 O10 S2
• Calculated formula: C50 H52 N8 O10 S2
• SMILES: S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(N)cc1.S(=O)(=O)(Nc1[nH+]c(cc(n1)C)C)c1ccc(N)cc1.O=C(O)c1ccc(c2ccccc2)cc1.O=C([O-])c1ccc(c2ccccc2)cc1.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: 19.5803 ± 0.0008 Å
• b: 14.339 ± 0.0007 Å
• c: 18.2135 ± 0.0007 Å
• α: 90°
• β: 90.225 ± 0.003°
• γ: 90°
• Cell volume: 5113.6 ± 0.4 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: 0.1102
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No