Information card for entry 7060721

Structure parameters

• Formula: C10 H17 Br2 Cu N5 O2
• Calculated formula: C10 H17 Br2 Cu N5 O2
• Title of publication: Unprecedented interplay of antiferro- and ferromagnetic exchange interactions through intermolecular hydrogen bonds in mononuclear Cu(ii) complexes
• Authors of publication: Tupolova, Yulia P.; Levchenkov, Sergey I.; Popov, Leonid D.; Lebedev, Vladimir E.; Minin, Vadim V.; Efimov, Nikolay N.; Lazarenko, Vladimir A.; Zubavichus, Yan V.; Zubenko, Alexander A.; Shcherbakov, Igor N.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 27
• Pages of publication: 12236 - 12246
• a: 8.532 ± 0.0017 Å
• b: 15.288 ± 0.003 Å
• c: 12.596 ± 0.003 Å
• α: 90°
• β: 107.57 ± 0.003°
• γ: 90°
• Cell volume: 1566.3 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No