Information card for entry 7011766

Structure parameters

• Formula: C49 H39 I3 N11 Nd
• Calculated formula: C49 H33 I3 N11 Nd
• SMILES: c1cccc2c3[n]4[Nd]5678([n]12)([n]1c(c4ccc3)cccc1)([n]1ccccc1c1[n]5c(c2[n]8cccc2)ccc1)[n]1ccccc1c1cccc([n]61)c1[n]7cccc1.[I-].[I-].N#CC.[I-].N#CC
• Title of publication: The affinity and selectivity of terdentate nitrogen ligands towards trivalent lanthanide and uranium ions viewed from the crystal structures of the 1 ∶ 3 complexes
• Authors of publication: Jean-Claude Berthet; Yannick Miquel; Peter B. Iveson; Martine Nierlich; Pierre Thuéry; Charles Madic; Michel Ephritikhine
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 16
• Pages of publication: 3265 - 3272
• a: 19.22 ± 0.004 Å
• b: 16.591 ± 0.003 Å
• c: 14.685 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4682.7 ± 1.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 54
• Hermann-Mauguin space group symbol: P c c a
• Hall space group symbol: -P 2a 2ac
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No