Information card for entry 4324917

Structure parameters

• Formula: C26 H41 N4 O11.5 Zn
• Calculated formula: C26 H41 N4 O11.5 Zn
• SMILES: [Zn]123([n]4c(C(=O)O2)cccc4CN2CCOCCOCCN(CCOCCOCC2)Cc2cccc(C(=O)O3)[n]12)[OH2].O.O.O
• Title of publication: Macrocyclic Receptor Showing Extremely High Sr(II)/Ca(II) and Pb(II)/Ca(II) Selectivities with Potential Application in Chelation Treatment of Metal Intoxication
• Authors of publication: Raquel Ferreirós-Martínez; David Esteban-Gómez; Éva Tóth; Andrés de Blas; Carlos Platas-Iglesias; Teresa Rodríguez-Blas
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 3772 - 3784
• a: 9.8857 ± 0.0007 Å
• b: 15.837 ± 0.001 Å
• c: 19.114 ± 0.001 Å
• α: 90°
• β: 97.081 ± 0.002°
• γ: 90°
• Cell volume: 2969.7 ± 0.3 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No