Information card for entry 1514464

Structure parameters

• Formula: C19 H24 Ho N7 O14
• Calculated formula: C19 H24 Ho N7 O14
• SMILES: [Ho]1234(ON(=[O]3)=O)([O]=N(=O)O4)([O]=C(Nc3[nH+]cccc3)C=C(O2)C)(OC(=CC(=[O]1)Nc1[nH+]cccc1)C)[OH]C.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: 13.0407 ± 0.0009 Å
• b: 14.8401 ± 0.0009 Å
• c: 13.9335 ± 0.0009 Å
• α: 90°
• β: 102.721 ± 0.002°
• γ: 90°
• Cell volume: 2630.3 ± 0.3 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: 0.0859
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No