Information card for entry 7017141

Structure parameters

• Formula: C96 H84 Gd4 N8 O36
• Calculated formula: C96 H84 Gd4 N8 O36
• SMILES: C1(=C2C(CCC2)=[O][Gd]234([OH]5[Gd]678([OH]4[Gd]49%10([OH]3[Gd]3%115([OH]64)([O]=C(C4=C(CCC4)O3)c3c(cccc3)N(=O)=O)[O]=C(C3=C(O%11)CCC3)c3c(N(=O)=O)cccc3)([O]=C(C3=C(CCC3)O9)c3c(cccc3)N(=O)=O)[O]=C(C3=C(O%10)CCC3)c3c(N(=O)=O)cccc3)([O]=C(C3=C(CCC3)O7)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: 17.209 ± 0.002 Å
• b: 17.209 ± 0.002 Å
• c: 16.019 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4744 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.019
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections included in the refinement: 0.0477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.77369 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No