Information card for entry 4318617

Structure parameters

• Formula: C28 H35 Er N6 O12
• Calculated formula: C28 H35 Er N6 O12
• SMILES: [Er]12345678[n]9c%10cccc9C[N]1(CC[N]2(Cc1cccc(C[N]4(CC[N]5(C%10)CC(=O)O8)CC(=O)O)[n]31)CC(=O)O7)CC(=O)O6.OCC.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: 11.3079 ± 0.0005 Å
• b: 14.3748 ± 0.0007 Å
• c: 39.5019 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6421 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No