Information card for entry 7032180

Structure parameters

• Formula: C26 H32 Cu N6 O8 S2
• Calculated formula: C26 H32 Cu N6 O8 S2
• SMILES: C12C(=C(N(N1c1ccccc1)C)C)[N]1(C)CS(=O)(=O)O[Cu]341([O]=2)[N](C1C(N(N(C=1C)C)c1ccccc1)=[O]3)(C)CS(=O)(=O)O4
• Title of publication: Crystal structure, DFT, spectroscopic and biological activity evaluation of analgin complexes with Co(ii), Ni(ii) and Cu(ii).
• Authors of publication: Mansour, Ahmed M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 42
• Pages of publication: 15950 - 15957
• a: 10.607 ± 0.002 Å
• b: 15.644 ± 0.003 Å
• c: 17.786 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2951.3 ± 1 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No