Information card for entry 4340918

Structure parameters

• Formula: C16 H17 Cu N5 O7 S
• Calculated formula: C16 H17 Cu N5 O7 S
• SMILES: [Cu]12([O]=C(C(=NN2c2c(S(=O)(=O)O1)cccc2)C#N)N)([n]1cccc(c1)C(=O)C)[OH2].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: 7.7521 ± 0.0008 Å
• b: 10.8157 ± 0.001 Å
• c: 12.9221 ± 0.0016 Å
• α: 102.912 ± 0.009°
• β: 106.981 ± 0.01°
• γ: 95.981 ± 0.008°
• Cell volume: 993.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1115
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No