Information card for entry 7250364

Structure parameters

• Formula: C13 H19 N4 O2
• Calculated formula: C13 H19 N4 O2
• Title of publication: Specific features of the spin density distribution and magnetic properties in a series of pyrazolyl-substituted nitronyl nitroxides: a magnetochemical and quantum chemical study
• Authors of publication: Letyagin, Gleb; Chernavin, Platon A.; Maryunina, Kseniya; Tolstikov, Svyatoslav E.; Tretyakov, Evgeny V.; Romanenko, Galina; Bogomyakov, Artem
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2025
• a: 11.4485 ± 0.0005 Å
• b: 16.5913 ± 0.0008 Å
• c: 14.7557 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2802.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1319
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No