Information card for entry 4318610

Structure parameters

• Formula: C26 H30 La N7 O15
• Calculated formula: C26 H30 La N7 O15
• SMILES: [La]123456789[n]%10c%11cccc%10C[N]1(CC[N]2(Cc1[n]3c(ccc1)C[N]4(CC[N]5(C%11)CC(=O)O9)CC(=O)O8)CC(O)=[O]7)CC(O)=[O]6.O.O.N(=O)(=O)[O-].O.O
• Title of publication: X-ray Diffraction and 1H NMR in Solution: Structural Determination of Lanthanide Complexes of a Py2N6Ac4 Ligand
• Authors of publication: L. Valencia; J. Martinez; A. Macías; R. Bastida; R. A. Carvalho; C. F. G. C. Geraldes
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 5300 - 5312
• a: 9.7586 ± 0.0005 Å
• b: 19.5753 ± 0.001 Å
• c: 16.6679 ± 0.0008 Å
• α: 90°
• β: 92.304 ± 0.001°
• γ: 90°
• Cell volume: 3181.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0489
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No