Information card for entry 4340920

Structure parameters

• Formula: C29 H28 Cu3 N10 O13 S
• Calculated formula: C29 H28 Cu3 N10 O13 S
• SMILES: [Cu]123456[N](=Cc7[n]6cccc7)O[Cu]6782([N](=Cc2cccc[n]82)O[Cu]216([n]1c(C=[N]2O5)cccc1)([OH]37)[OH]C)[O]4S(=O)(=O)c1ccccc1N/N=C(\C#N)C(=O)OC.N(=O)(=O)[O-]
• Title of publication: Cooperative metal-ligand assisted E/Z isomerization and cyano activation at Cu(II) and Co(II) complexes of arylhydrazones of active methylene nitriles.
• Authors of publication: Mahmudov, Kamran T.; Kopylovich, Maximilian N.; Sabbatini, Alessandra; Drew, Michael G. B.; Martins, Luísa M D R S; Pettinari, Claudio; Pombeiro, Armando J. L.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 18
• Pages of publication: 9946 - 9958
• a: 9.3042 ± 0.0007 Å
• b: 33.518 ± 0.003 Å
• c: 11.3289 ± 0.0012 Å
• α: 90°
• β: 95.325 ± 0.008°
• γ: 90°
• Cell volume: 3517.8 ± 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: 0.1511
• Residual factor for significantly intense reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.1833
• Weighted residual factors for all reflections included in the refinement: 0.2049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No