Information card for entry 1514462

Structure parameters

• Formula: C19 H24 N7 O14 Tb
• Calculated formula: C19 H24 N7 O14 Tb
• SMILES: [Tb]1234(OC(=CC(C)=[O]4)Nc4[nH+]cccc4)([O]=C(C=C(C)O1)Nc1[nH+]cccc1)([OH]C)(ON(=O)=[O]3)ON(=[O]2)=O.O=N(=O)[O-]
• Title of publication: Single molecule magnetism in a family of mononuclear β-diketonate lanthanide(iii) complexes: rationalization of magnetic anisotropy in complexes of low symmetry
• Authors of publication: Chilton, Nicholas F.; Langley, Stuart K.; Moubaraki, Boujemaa; Soncini, Alessandro; Batten, Stuart R.; Murray, Keith S.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 1719
• a: 13.0909 ± 0.0018 Å
• b: 14.851 ± 0.003 Å
• c: 13.916 ± 0.002 Å
• α: 90°
• β: 102.875 ± 0.004°
• γ: 90°
• Cell volume: 2637.4 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1102
• Residual factor for significantly intense reflections: 0.0855
• Weighted residual factors for significantly intense reflections: 0.1857
• Weighted residual factors for all reflections included in the refinement: 0.1998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No