Information card for entry 7036219

Structure parameters

• Formula: C84 H87 Er2 N27 O12
• Calculated formula: C84 H87 Er2 N27 O12
• SMILES: c12[n](c3c(cccc3)[nH]1)[Er]1345678[N](=Cc9c%10c(cc(c9)C(C)(C)C)C=[N]9[Er]%11%12%13%14([O]1%10)([N](=Cc1c(c(C=[N]5N(c5[n]3c3c(cccc3)[nH]5)C)cc(c1)C(C)(C)C)[O]7%13)N(c1[n]%11c3c(cccc3)[nH]1)C)([N](=Cc1c(c(C=[N]6N(c3[n]4c4c(cccc4)[nH]3)C)cc(c1)C(C)(C)C)[O]8%14)N(c1[n]%12c3c(cccc3)[nH]1)C)[n]1c(N9C)[nH]c3ccccc13)N2C.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: The first example of erbium triple-stranded helicates displaying SMM behaviour.
• Authors of publication: Gorczyński, Adam; Kubicki, Maciej; Pinkowicz, Dawid; Pełka, Robert; Patroniak, Violetta; Podgajny, Robert
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 38
• Pages of publication: 16833 - 16839
• a: 26.11 ± 0.0007 Å
• b: 26.11 ± 0.0007 Å
• c: 48.0953 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 28395.3 ± 1.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.286
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No