Information card for entry 7021622

Structure parameters

• Formula: C23 H23 Br2 Cu N5 O3
• Calculated formula: C23 H21 Br2 Cu N5 O3
• SMILES: Br[Cu]12(Br)[n]3c(cccc3C(C)=[N]1NC(=O)c1ccccc1)C(C)=[N]2NC(=O)c1ccccc1.O
• Title of publication: Condensed, solution and gas phase behaviour of mono- and dinuclear 2,6-diacetylpyridine (dap) hydrazone copper complexes probed by X-ray, mass spectrometry and theoretical calculations.
• Authors of publication: Neto, Brenno A. D.; Viana, Barbara F. L.; Rodrigues, Thyago S.; Lalli, Priscila M.; Eberlin, Marcos N.; da Silva, Wender A.; de Oliveira, Heibbe C. B.; Gatto, Claudia C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 32
• Pages of publication: 11497 - 11506
• a: 8.6632 ± 0.0002 Å
• b: 8.8145 ± 0.0002 Å
• c: 33.2879 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2541.92 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No