Information card for entry 1514455

Structure parameters

• Formula: C19 H24 Er N7 O14
• Calculated formula: C19 H24 Er N7 O14
• SMILES: [Er]1234(OC(=CC(=[O]2)C)Nc2[nH+]cccc2)(OC(=CC(=[O]1)C)Nc1[nH+]cccc1)([OH]C)(ON(=[O]3)=O)ON(=[O]4)=O.N(=O)(=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: 13.0075 ± 0.0006 Å
• b: 14.8207 ± 0.0007 Å
• c: 13.9166 ± 0.0006 Å
• α: 90°
• β: 102.653 ± 0.002°
• γ: 90°
• Cell volume: 2617.7 ± 0.2 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: 0.0745
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No