Information card for entry 4332421

Structure parameters

• Formula: C42 H46 Gd2 N16 O22
• Calculated formula: C42 H46 Gd2 N16 O22
• SMILES: c12cccc3C[N]45CC[N]67Cc8cccc9C[N]%10%11CC[N]%12(C1)Cc1cccc[n]1[Gd]57%11%12([n]23)([n]89)([n]1c(C4)cccc1)([n]1c(C6)cccc1)[n]1c(C%10)cccc1.[N]1(=[O][Gd]234(ON(=[O]4)=O)(ON(=[O]2)=O)(ON(=[O]3)=O)([OH2])(O1)[OH2])=O.N(=O)(=O)[O-].N(=O)(=O)[O-].O.O
• Title of publication: Lanthanide(III) Complexes with a Tetrapyridine Pendant-Armed Macrocyclic Ligand: 1H NMR Structural Determination in Solution, X-ray Diffraction, and Density-Functional Theory Calculations
• Authors of publication: del C. Fernández-Fernández, M.; Bastida, R.; Macías, A.; Pérez-Lourido, P.; Platas-Iglesias, C.; Valencia, L.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 11
• Pages of publication: 4484 - 4496
• a: 14.2551 ± 0.0008 Å
• b: 20.932 ± 0.0012 Å
• c: 17.6226 ± 0.001 Å
• α: 90°
• β: 92.878 ± 0.001°
• γ: 90°
• Cell volume: 5251.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No