Information card for entry 7250360

Structure parameters

• Formula: C12 H17 N4 O2
• Calculated formula: C12 H17 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: 27.51 ± 0.004 Å
• b: 12.545 ± 0.002 Å
• c: 17.886 ± 0.003 Å
• α: 90°
• β: 120.486 ± 0.008°
• γ: 90°
• Cell volume: 5319.3 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1212
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 0.821
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No