Information card for entry 7028534

Structure parameters

• Formula: C23 H23 Cu N5 O8 S
• Calculated formula: C23 H23 Cu N5 O8 S
• SMILES: c1cccc2c3cc(cc4c5cccc[n]5[Cu]([n]12)([n]34)([O]=S(C)C)[OH2])c1ccccc1.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Synthesis and characterization of copper(ii) 4'-phenyl-terpyridine compounds and catalytic application for aerobic oxidation of benzylic alcohols.
• Authors of publication: Ma, Zhen; Wei, Lijuan; Alegria, Elisabete C. B. A.; Martins, Luísa M D R S; Guedes da Silva, M Fátima C; Pombeiro, Armando J. L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 10
• Pages of publication: 4048 - 4058
• a: 9.9081 ± 0.0004 Å
• b: 10.6163 ± 0.0003 Å
• c: 13.7652 ± 0.0005 Å
• α: 101.172 ± 0.002°
• β: 101.232 ± 0.002°
• γ: 116.68 ± 0.003°
• Cell volume: 1201.88 ± 0.09 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: 0.0313
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No