Information card for entry 7026493

Structure parameters

• Formula: C12 H24 Cu2 N4 O4 S2
• Calculated formula: C12 H24 Cu2 N4 O4 S2
• SMILES: C(=N[Cu]123[N](CC[O]3[Cu]34(N=C=S)[N](CC[O]14)(CC[OH]3)C)(CC[OH]2)C)=S
• Title of publication: Self-assembled dicopper(II) diethanolaminate cores for mild aerobic and peroxidative oxidation of alcohols.
• Authors of publication: Figiel, Paweł J; Kirillov, Alexander M.; Guedes da Silva, M Fátima C; Lasri, Jamal; Pombeiro, Armando J. L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 41
• Pages of publication: 9879 - 9888
• a: 13.4911 ± 0.0005 Å
• b: 17.2845 ± 0.0007 Å
• c: 19.2434 ± 0.0006 Å
• α: 99.775 ± 0.002°
• β: 109.903 ± 0.002°
• γ: 103.164 ± 0.002°
• Cell volume: 3955.7 ± 0.3 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: 0.1601
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No