Information card for entry 4507415

Structure parameters

• Common name: sulfadiazine 4-picoline cocrystal
• Formula: C16 H17 N5 O2 S
• Calculated formula: C16 H17 N5 O2 S
• SMILES: S(=O)(=O)(Nc1ncccn1)c1ccc(N)cc1.n1ccc(cc1)C
• Title of publication: Supramolecular Complexes of Sulfadiazine and Pyridines: Reconfigurable Exteriors and Chameleon-like Behavior of Tautomers at the Co-Crystal‒Salt Boundary
• Authors of publication: Elacqua, Elizabeth; Bučar, Dejan-Krešimir; Henry, Rodger F.; Zhang, Geoff G. Z.; MacGillivray, Leonard R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 393
• a: 7.834 ± 0.005 Å
• b: 9.005 ± 0.005 Å
• c: 12.31 ± 0.007 Å
• α: 79.922 ± 0.007°
• β: 83.513 ± 0.006°
• γ: 70.167 ± 0.006°
• Cell volume: 802.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0536
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No