Information card for entry 4330578

Structure parameters

• Formula: C36 H42 Ce Cu3 N9 O18
• Calculated formula: C36 H42 Ce Cu3 N9 O18
• SMILES: [Ce]1234567([O]8[Cu]9%10([N]%11=Cc%12c8c8[O]1[Cu]1%13([N](=Cc8cc%12)CCC[N]1=Cc1c([O]2%13)c2[O]3[Cu]38[N](=Cc2cc1)CCC[N]3=Cc1c([O]48)c([O]59)c(cc1)C=[N]%10CCC%11)[OH]C)[OH]C)(ON(=[O]6)=O)(ON(=[O]7)=O)[OH]C.N(=O)(=O)[O-]
• Title of publication: Synthesis and Magnetic Properties of a New Family of Macrocyclic MII3LnIII Complexes: Insights into the Effect of Subtle Chemical Modification on Single-Molecule Magnet Behavior
• Authors of publication: Humphrey L. C. Feltham; Rodolphe Clérac; Liviu Ungur; Veacheslav Vieru; Liviu F. Chibotaru; Annie K. Powell; Sally Brooker
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 10603 - 10612
• a: 10.581 ± 0.003 Å
• b: 13.203 ± 0.003 Å
• c: 15.696 ± 0.003 Å
• α: 80.395 ± 0.007°
• β: 78.989 ± 0.007°
• γ: 76.952 ± 0.008°
• Cell volume: 2079.2 ± 0.9 ų
• Cell temperature: 92 ± 2 K
• Ambient diffraction temperature: 92 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No