Information card for entry 7242716

Structure parameters

• Formula: C45 H36 Dy F9 N2 O6
• Calculated formula: C45 H36 Dy F9 N2 O6
• SMILES: [Dy]1234([n]5ccc(cc5c5[n]1ccc(c5)C)C)(OC(=CC(=[O]2)c1ccc(cc1)C)C(F)(F)F)(OC(=CC(=[O]3)c1ccc(cc1)C)C(F)(F)F)OC(=CC(=[O]4)c1ccc(cc1)C)C(F)(F)F
• Title of publication: The influence of organic bases and substituted groups on coordination structures affording two mononuclear Dy(iii) single-molecule magnets (SMMs) and a novel Dy(iii)‒K(i) compound with unusually coordinated fluorine atoms
• Authors of publication: Shen, Nan; Liang, Jing; Qu, Xiaoni; Liu, Sha; Zhu, Lin; Zhang, Sheng; Chen, Ling; Zhang, Jiangwei; Hu, Dengwei; Yin, Bing
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 22
• Pages of publication: 4013 - 4027
• a: 11.4747 ± 0.0007 Å
• b: 26.5116 ± 0.0014 Å
• c: 15.3274 ± 0.0009 Å
• α: 90°
• β: 103.836 ± 0.006°
• γ: 90°
• Cell volume: 4527.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1743
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.1966
• Weighted residual factors for all reflections included in the refinement: 0.283
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No