Information card for entry 7056774

Structure parameters

• Formula: C28 H22 F12 N4 O4 P2
• Calculated formula: C28 H22 F12 N4 O4 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C1N(C(=O)c2c3c4c(C(=O)N(C(=O)c4cc2)Cc2cc[n+](cc2)C)ccc13)Cc1cc[n+](cc1)C
• Title of publication: Crystal structure, Hirshfeld surface analysis, spectroscopic and biological studies on sulfamethazine and sulfaquinoxaline ternary complexes with 2,2′-biquinoline
• Authors of publication: Villa-Pérez, C.; Cadavid-Vargas, J. F.; Di Virgilio, A. L.; Echeverría, G. A.; Camí, G. E.; Soria, D. B.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 2
• Pages of publication: 891
• a: 19.835 ± 0.002 Å
• b: 16.2476 ± 0.0017 Å
• c: 10.253 ± 0.001 Å
• α: 90°
• β: 99.974 ± 0.006°
• γ: 90°
• Cell volume: 3254.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 6
• 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: 0.0817
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1921
• Weighted residual factors for all reflections included in the refinement: 0.2023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No