Information card for entry 1514460

Structure parameters

• Formula: C18 H32 Cl3 Er N4 O10
• Calculated formula: C18 H28 Cl3 Er N4 O10
• SMILES: [Er]12([OH2])(OC(=CC(=[O]1)C)Nc1[nH+]cccc1)(OC(=CC(=[O]2)Nc1[nH+]cccc1)C)([OH2])([OH2])[OH2].[Cl-].[Cl-].[Cl-].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: 8.8067 ± 0.0005 Å
• b: 11.1745 ± 0.0007 Å
• c: 14.5412 ± 0.0009 Å
• α: 103.075 ± 0.002°
• β: 93.297 ± 0.002°
• γ: 91.942 ± 0.002°
• Cell volume: 1389.98 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0519
• Weighted residual factors for all reflections included in the refinement: 0.0541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No