Information card for entry 7063755

Structure parameters

• Formula: C22 H17 Br Cu F12 N3 O6
• Calculated formula: C22 H17 Br Cu F12 N3 O6
• Title of publication: Heterospin molecular complexes of Cu(hfac)2 with pyridyl-substituted nitronyl nitroxides: peculiarities of structure and magnetic properties
• Authors of publication: Tolstikov, Svyatoslav E.; Kolesnikov, Andrey E.; Smirnova, Kristina A.; Letyagin, Gleb A.; Bogomyakov, Artem S.; Romanenko, Galina V.; Ovcharenko, Victor I.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 18
• Pages of publication: 7655 - 7660
• a: 9.9004 ± 0.0006 Å
• b: 11.1739 ± 0.0007 Å
• c: 15.218 ± 0.0009 Å
• α: 94.67 ± 0.003°
• β: 105.3 ± 0.003°
• γ: 113.986 ± 0.003°
• Cell volume: 1449.21 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1673
• Weighted residual factors for all reflections included in the refinement: 0.1701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No