Information card for entry 4340915

Structure parameters

• Formula: C30 H30 Cu N12 O12 S2
• Calculated formula: C30 H30 Cu N12 O12 S2
• SMILES: [Cu]12([n]3ccccc3C(N)=[O]1)([n]1ccccc1C(N)=[O]2)(OS(=O)(=O)c1ccccc1N/N=C(C(=O)N)/C#N)OS(=O)(=O)c1ccccc1N/N=C(\C(=O)N)C#N.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: 9.2685 ± 0.0009 Å
• b: 10.0309 ± 0.0009 Å
• c: 11.6641 ± 0.001 Å
• α: 102.238 ± 0.008°
• β: 97.299 ± 0.008°
• γ: 117.211 ± 0.009°
• Cell volume: 910.66 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No