Information card for entry 4507417

Structure parameters

• Formula: C17 H20 N6 O2 S
• Calculated formula: C17 H20 N6 O2 S
• SMILES: c1(N=S([O-])(=O)c2ccc(cc2)N)ncccn1.c1cc(cc[nH+]1)N(C)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: 9.1978 ± 0.001 Å
• b: 15.1948 ± 0.0016 Å
• c: 13.3595 ± 0.0014 Å
• α: 90°
• β: 109.537 ± 0.005°
• γ: 90°
• Cell volume: 1759.6 ± 0.3 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 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: 0.0426
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No