Information card for entry 7059686

Structure parameters

• Formula: C23 H16 F6 N7 O P
• Calculated formula: C23 H16 F6 N7 O P
• 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: 5.036 ± 0.002 Å
• b: 19.412 ± 0.009 Å
• c: 23.741 ± 0.01 Å
• α: 90°
• β: 87.874 ± 0.01°
• γ: 90°
• Cell volume: 2319.3 ± 1.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 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: 0.162
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1747
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No