Information card for entry 7017136

Structure parameters

• Formula: C198 H200 Er9 N O42
• Calculated formula: C192 H184 Er9 O42
• SMILES: C1(=C2C(=[O][Er]34567(O1)[OH]1[Er]89%10%11([OH]%12[Er]%13%14%15%16([OH]%17[Er]%18%19([OH]3[Er]3%20%211%12%17[OH]1[Er]%12%17%22%23%24([OH]%21[Er]%21%25%26%27([OH]%20[Er]%20%28%29%30([OH]3[Er]3%311([O]%12%21%20)([O]=C(c1ccccc1)C1=C(CCC1)O3)([O]=C(C1=C(CCC1)[O]%23%31)c1ccccc1)[O]%30C1=C(C(c3ccccc3)=[O]%29)CCC1)([O]=C(c1ccccc1)C1=C(CCC1)O%28)[O]%27C1=C(C(c3ccccc3)=[O]%26)CCC1)([O]=C(c1ccccc1)C1=C(CCC1)O%25)[O]%24C1=C(C(c3ccccc3)=[O]%22)CCC1)[O]=C(c1ccccc1)C1=C(CCC1)O%17)([O]48%13)(OC(=C1C(=[O]%18)CCC1)c1ccccc1)([O]=C(C1=C([O]7%19)CCC1)c1ccccc1)[O]%16C1=C(C(=[O]%15)c3ccccc3)CCC1)(OC(=C1C(=[O]%14)CCC1)c1ccccc1)[O]%11C1=C(C(=[O]%10)c3ccccc3)CCC1)(OC(=C1C(=[O]9)CCC1)c1ccccc1)[O]6C1=C(C(=[O]5)c3ccccc3)CCC1)CCC2)c1ccccc1
• Title of publication: Systematic study of the formation of the lanthanoid cubane cluster motif mediated by steric modification of diketonate ligands.
• Authors of publication: Andrews, Philip C.; Gee, William J.; Junk, Peter C.; Maclellan, Jonathan G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 45
• Pages of publication: 12169 - 12179
• a: 21.708 ± 0.003 Å
• b: 21.708 ± 0.003 Å
• c: 25.682 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12102 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 79
• Hermann-Mauguin space group symbol: I 4
• Hall space group symbol: I 4
• Residual factor for all reflections: 0.1035
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1572
• Weighted residual factors for all reflections included in the refinement: 0.1712
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No