Information card for entry 4331383

Structure parameters

• Formula: C24 H36 Eu F6 N6 O6 P
• Calculated formula: C24 H36 Eu F6 N6 O6 P
• SMILES: C1(=O)c2cccc3[n]2[Eu]24567([N]8(CC[N]4(C3)CC[N]6(CC[N]5(Cc3cccc(C(=O)O7)[n]23)CC8)C)C)O1.[P](F)(F)(F)(F)(F)[F-].O.O
• Title of publication: Solution Structure of Ln(III) Complexes with Macrocyclic Ligands Through Theoretical Evaluation of 1H NMR Contact Shifts
• Authors of publication: Aurora Rodríguez-Rodríguez; David Esteban-Gómez; Andrés de Blas; Teresa Rodríguez-Blas; Mauro Botta; Raphaël Tripier; Carlos Platas-Iglesias
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 13419 - 13429
• a: 13.5742 ± 0.0006 Å
• b: 15.9896 ± 0.0008 Å
• c: 13.6143 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2954.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0372
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections included in the refinement: 0.0486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No