Information card for entry 1565398

Structure parameters

• Formula: C12 H12 Br4 Cu N2
• Calculated formula: C12 H12 Br4 Cu N2
• SMILES: c1(ccc(C)c[n]1[Cu](Br)([n]1c(ccc(C)c1)Br)Br)Br
• Title of publication: Heteroleptic copper(II) complexes with 2-bromo-5-methylpyridine: Structures, features of non-covalent interactions and magnetic behavior
• Authors of publication: Adonin, Sergey A.; Novikov, Alexander S.; Chernova, Katerina V.; Vinnik, Denis A.; Taskaev, Sergey V.; Korolkov, Ilya V.; Ilyina, Ekaterina V.; Pavlov, Alexander A.; Novikov, Valentin V.; Sokolov, Maxim N.; Fedin, Vladimir P.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 502
• Pages of publication: 119333
• a: 6.1145 ± 0.0004 Å
• b: 12.9037 ± 0.0007 Å
• c: 10.6274 ± 0.0008 Å
• α: 90°
• β: 106.482 ± 0.008°
• γ: 90°
• Cell volume: 804.04 ± 0.1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0244
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections included in the refinement: 0.0488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No