Information card for entry 4310480

Structure parameters

• Formula: C145 H154 Cl6 Er N34 O27 Pr
• Calculated formula: C145 Cl6 Er N34 O27 Pr
• SMILES: [Er]12345678[O]=C(N(CC)CC)c9[n]3c(ccc9)c3[n]4c4c(n3CC)ccc(c4)Cc3cc4[n]9[Pr]%10%11%12%13%14([n]%15c(c9n(c4cc3)CC)cccc%15c3[n]%10c4c(n3CC)cccc4)([n]3c4cc(Cc9ccc%10n(c([n]6c%10c9)c6[n]5c(C(=[O]1)N(CC)CC)ccc6)CC)ccc4n(c3c1[n]%11c(ccc1)c1[n]%12c3c(n1CC)cccc3)CC)[n]1c3cc(Cc4ccc5n(c([n]8c5c4)c4[n]7c(C(=[O]2)N(CC)CC)ccc4)CC)ccc3n(c1c1[n]%13c(ccc1)c1[n]%14c2c(n1CC)cccc2)CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CCC.N#CC.N#CC.N#CCC.N#CC.N#CC.N#CC
• Title of publication: Supramolecular Recognition of Heteropairs of Lanthanide Ions: A Step toward Self-Assembled Bifunctional Probes
• Authors of publication: Nicolas André; Thomas B. Jensen; Rosario Scopelliti; Daniel Imbert; Mourad Elhabiri; Gérard Hopfgartner; Claude Piguet; Jean-Claude G. Bünzli
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 515 - 529
• a: 14.804 ± 0.004 Å
• b: 26.381 ± 0.015 Å
• c: 37.445 ± 0.015 Å
• α: 90°
• β: 91.47 ± 0.03°
• γ: 90°
• Cell volume: 14619 ± 11 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.3017
• Residual factor for significantly intense reflections: 0.1137
• Weighted residual factors for significantly intense reflections: 0.2491
• Weighted residual factors for all reflections included in the refinement: 0.3609
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No