Information card for entry 7022902

Structure parameters

• Formula: C46 H44 Cu N10 O12 S2
• Calculated formula: C46 H44 Cu N10 O12 S2
• SMILES: c1([N]2[Cu]3([O]=CN(C)C)([N](c4cccc(OS(=O)(=O)c5ccccc5)c4)=Nc4c(n(c(=O)c(c4C)C#N)C)O3)(Oc3c(c(c(c(=O)n3C)C#N)C)N=2)[O]=CN(C)C)cccc(OS(=O)(=O)c2ccccc2)c1
• Title of publication: Two pairs of 1 : 2 nickel(II) and copper(II) metal-complex dyes showing the same trans configuration and azo-hydrazone transformation but different thermal properties.
• Authors of publication: Chen, Xiao-Chun; Wang, Yin-Ge; Tao, Tao; Geng, Jiao; Huang, Wei; Qian, Hui-Fen
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 21
• Pages of publication: 7679 - 7692
• a: 22.524 ± 0.004 Å
• b: 9.9036 ± 0.0016 Å
• c: 22.397 ± 0.004 Å
• α: 90°
• β: 99.079 ± 0.003°
• γ: 90°
• Cell volume: 4933.5 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No