Information card for entry 7017138

Structure parameters

• Formula: C96 H84 Er4 N8 O36
• Calculated formula: C96 H84 Er4 N8 O36
• SMILES: C1(=C2C(CCC2)=[O][Er]234([OH]5[Er]678([OH]4[Er]49%10([OH]3[Er]3%115([OH]64)(OC(=C4C(CCC4)=[O]3)c3c(cccc3)N(=O)=O)[O]=C(C3=C(O%11)CCC3)c3c(N(=O)=O)cccc3)(OC(=C3C(CCC3)=[O]9)c3c(cccc3)N(=O)=O)[O]=C(C3=C(O%10)CCC3)c3c(N(=O)=O)cccc3)(OC(=C3C(CCC3)=[O]7)c3c(cccc3)N(=O)=O)[O]=C(C3=C(O8)CCC3)c3c(N(=O)=O)cccc3)(O1)[O]=C(C1=C(O2)CCC1)c1c(N(=O)=O)cccc1)c1c(cccc1)N(=O)=O
• 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: 17.0831 ± 0.0003 Å
• b: 17.0831 ± 0.0003 Å
• c: 15.9784 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4663.01 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.0564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No