Information card for entry 1514456

Structure parameters

• Formula: C9 H12 N5 O12 Y
• Calculated formula: C9 H12 N5 O12 Y
• SMILES: [Y]1234([O]=C(C=C(O1)Nc1[nH+]cccc1)C)([OH2])(ON(=O)=[O]3)([O]=N(O2)=O)ON(=[O]4)=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: 7.4349 ± 0.0015 Å
• b: 10.63 ± 0.002 Å
• c: 11.657 ± 0.002 Å
• α: 68.02 ± 0.03°
• β: 88.31 ± 0.03°
• γ: 87.44 ± 0.03°
• Cell volume: 853.4 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.274
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No