Information card for entry 7060955

Structure parameters

• Formula: C21 H22 N5 O3 P
• Calculated formula: C21 H22 N5 O3 P
• SMILES: P(=O)([O-])(c1ccccc1)c1ccccc1.O.n1c(nc([nH+]c1N)N)c1ccccc1
• Title of publication: Synthesis, structural characterization and cytotoxicity of a new proton transfer compound based on 2,4-diamino-1,3,5-triazine: an experimental and computational study
• Authors of publication: Gholivand, Khodayar; Babaee, Leila Sarmadi; Fallah, Nasrin; Faraghi, Mohammad; Dusek, Michal; Eigner, Vaclav
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 42
• Pages of publication: 19755 - 19763
• a: 8.6112 ± 0.0002 Å
• b: 11.4714 ± 0.0003 Å
• c: 11.6361 ± 0.0005 Å
• α: 112.34 ± 0.003°
• β: 92.063 ± 0.002°
• γ: 102.687 ± 0.002°
• Cell volume: 1028.08 ± 0.06 ų
• Cell temperature: 94.98 ± 0.1 K
• Ambient diffraction temperature: 94.98 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: 0.0316
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for significantly intense reflections: 1.68
• Goodness-of-fit parameter for all reflections included in the refinement: 1.65
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No