Information card for entry 1549396

Structure parameters

• Formula: C47 H36 Dy F9 N2 O6
• Calculated formula: C47 H36 Dy F9 N2 O6
• SMILES: [Dy]1234(OC(=CC(=[O]1)C(F)(F)F)c1ccccc1)([O]=C(C(F)(F)F)C=C(O2)c1ccccc1)([O]=C(C(F)(F)F)C=C(c1ccccc1)O3)[n]1cc2[C@@H]3C(C)([C@H](Cc2cc1c1[n]4cccc1)C3)C
• Title of publication: A pair of mononuclear Dy(iii) enantiomers showing single-ion magnetic and ferroelectric properties
• Authors of publication: Li, Xi-Li; Zhu, Cancan; Rong, Qixiang; Wei, Jiahao; Li, Ruixue; Liu, Cai-Ming
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 13
• Pages of publication: 10906
• a: 10.4994 ± 0.001 Å
• b: 10.5083 ± 0.001 Å
• c: 11.1201 ± 0.001 Å
• α: 83.608 ± 0.002°
• β: 66.819 ± 0.001°
• γ: 74.881 ± 0.002°
• Cell volume: 1088.75 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No