Information card for entry 7250361

Structure parameters

• Formula: C12 H18 Br N4 O2
• Calculated formula: C12 H18 Br 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: 6.439 ± 0.0005 Å
• b: 11.1141 ± 0.0009 Å
• c: 11.5261 ± 0.0009 Å
• α: 62.947 ± 0.006°
• β: 76.883 ± 0.006°
• γ: 89.549 ± 0.005°
• Cell volume: 711.1 ± 0.11 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0935
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.87
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No