Information card for entry 7059685

Structure parameters

• Formula: C23 H16 F12 N7 O3 P2
• Calculated formula: C23 H16 F12 N7 O3 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[n+]1(c2nc([O-])nc([n+]3ccc(c4ccncc4)cc3)n2)ccc(cc1)c1cc[nH+]cc1.O.O
• Title of publication: Serendipitous isolation of a triazinone-based air stable organic radical: synthesis, crystal structure, and computation
• Authors of publication: Madhu, Vedichi; Kanakati, Arun Kumar; Das, Samar K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 26
• Pages of publication: 10781 - 10785
• a: 8.633 ± 0.004 Å
• b: 12.422 ± 0.006 Å
• c: 13.653 ± 0.006 Å
• α: 87.328 ± 0.008°
• β: 89.11 ± 0.007°
• γ: 79.874 ± 0.008°
• Cell volume: 1439.7 ± 1.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1513
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.1874
• Weighted residual factors for all reflections included in the refinement: 0.2247
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No