Information card for entry 4024452

Structure parameters

• Chemical name: 4,4,5,5-Tetramethyl-2-(4-oxido-3,6-diphenyl -1,2,4-triazin-5-yl)-4,5-dihydro-1H-imidazole 3-Oxide 1-Oxyl
• Formula: C22 H22 N5 O3
• Calculated formula: C22 H22 N5 O3
• SMILES: [N]1(=O)C(C)(C)C(C)(C)N(=O)=C1c1[n](=O)c(c2ccccc2)nnc1c1ccccc1
• Title of publication: SNH Approach in the Synthesis of Nitronyl Nitroxides
• Authors of publication: Oleg N. Chupakhin; Irina A. Utepova; Mikhail V. Varaksin; Evgeny V. Tretyakov; Galina V. Romanenko; Dmitry V. Stass; Victor I. Ovcharenko
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 2870 - 2872
• a: 10.323 ± 0.004 Å
• b: 11.378 ± 0.005 Å
• c: 17.494 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2054.9 ± 1.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1693
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No