Information card for entry 7021623

Structure parameters

• Formula: C52 H52 Cu2 N12 O6
• Calculated formula: C52 H52 Cu2 N12 O6
• SMILES: [Cu]1234[n]5c(C(=[N]1N=C(O2)c1ccccc1)C)cccc5C(=[N]1[Cu]25([n]6c(C(=[N]2N=C(O5)c2ccccc2)C)cccc6C(=[N]3N=C(O4)c2ccccc2)C)OC(=N1)c1ccccc1)C.CN(C)C=O.CN(C=O)C
• 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: 17.6856 ± 0.0008 Å
• b: 19.6466 ± 0.0012 Å
• c: 14.5514 ± 0.0007 Å
• α: 90°
• β: 90.342 ± 0.003°
• γ: 90°
• Cell volume: 5056 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0919
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No