Information card for entry 7029659

Structure parameters

• Chemical name: tris(2,4-hexanedionate) mono(5-nitro-1,10-phenanthroline)erbium(III)
• Formula: C30 H34 Er N3 O8
• Calculated formula: C30 H34 Er N3 O8
• SMILES: [Er]1234([O]=C(C=C(O1)C)CC)(OC(=CC(=[O]2)CC)C)([O]=C(C=C(O3)C)CC)[n]1cccc2c(N(=O)=O)cc3ccc[n]4c3c12
• Title of publication: Effect of the capping ligand on luminescent erbium(iii) β-diketonate single-ion magnets.
• Authors of publication: Silva, M. Ramos; Martín-Ramos, P; Coutinho, J. T.; Pereira, L. C. J.; Martín-Gil, J
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 18
• Pages of publication: 6752 - 6761
• a: 9.8653 ± 0.0004 Å
• b: 34.3089 ± 0.0013 Å
• c: 9.4512 ± 0.0003 Å
• α: 90°
• β: 103.128 ± 0.002°
• γ: 90°
• Cell volume: 3115.3 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.266
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No