Information card for entry 7042088

Structure parameters

• Formula: C64 H60 Cu2 N16 O18 S2
• Calculated formula: C64 H60 Cu2 N16 O18 S2
• SMILES: c1c(cccc1NC(=O)Nc1ccccc1C[N]12Cc3[n](cccc3)[Cu]32([n]2c(C1)cccc2)OS(=O)(=O)O[Cu]12([N](Cc4c(cccc4)NC(=O)Nc4cc(ccc4)N(=O)=O)(Cc4[n]1cccc4)Cc1[n]2cccc1)OS(=O)(=O)O3)N(=O)=O.N(=O)(=O)c1cc(N)ccc1.N(=O)(=O)c1cc(N)ccc1
• Title of publication: Ditopic receptors containing urea groups for solvent extraction of Cu(ii) salts.
• Authors of publication: Carreira-Barral, Israel; Mato-Iglesias, Marta; de Blas, Andrés; Platas-Iglesias, Carlos; Tasker, Peter A.; Esteban-Gómez, David
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 10
• Pages of publication: 3192 - 3206
• a: 8.9322 ± 0.0004 Å
• b: 13.2792 ± 0.0006 Å
• c: 14.2039 ± 0.0006 Å
• α: 86.497 ± 0.002°
• β: 88.233 ± 0.002°
• γ: 72.795 ± 0.002°
• Cell volume: 1606.22 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0405
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No