Information card for entry 7033025

Structure parameters

• Formula: C78 H72 Er7 N25 O41
• Calculated formula: C78 H72 Er7 N25 O41
• SMILES: [Er]1234567[O]8[Er]9%10%11%12%13([O](C)c%14cccc(c8%14)C=[N]4Nc4[n]5cccc4)([O]4[Er]58%14%15%16([O]%17[Er]%18%19%20%21%22([O]%23[Er]%24%25%26%27%28([O]%29[Er]%30%31%32%33([O]1c1c(OC)cccc1C=[N]6Nc1[n]7cccc1)([OH]%26[Er]([OH]5%18)([OH]%19%25)([OH]%27%30)([OH]2%31)([OH]3%10)([OH]%118)[OH]%12%14)(ON(=[O]%32)=O)[n]1c(N[N]%33=Cc2cccc([O]%24C)c%292)cccc1)([O](C)c1cccc(c%231)C=[N]%20Nc1[n]%21cccc1)ON(=[O]%28)=O)[N](=Cc1cccc(OC)c%171)Nc1[n]%22cccc1)([O]=N(=O)O%15)[N](=Cc1c4c([O]9C)ccc1)Nc1[n]%16cccc1)ON(=[O]%13)=O.O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-]
• Title of publication: Synthesis, structure, and magnetism of non-planar heptanuclear lanthanide(III) complexes.
• Authors of publication: Goura, Joydeb; Walsh, James P. S.; Tuna, Floriana; Chandrasekhar, Vadapalli
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 3
• Pages of publication: 1142 - 1149
• a: 14.963 ± 0.005 Å
• b: 16.133 ± 0.005 Å
• c: 24.357 ± 0.005 Å
• α: 104.8 ± 0.005°
• β: 96.154 ± 0.005°
• γ: 93.3 ± 0.005°
• Cell volume: 5630 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1266
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.1674
• Weighted residual factors for all reflections included in the refinement: 0.1809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No