Information card for entry 7242718

Structure parameters

• Formula: C51 H34 Dy F9 N4 O6
• Calculated formula: C51 H34 Dy F9 N4 O6
• SMILES: [Dy]1234([O]=C(C=C(O1)c1ccc(cc1)C)C(F)(F)F)([O]=C(C=C(O2)c1ccc(cc1)C)C(F)(F)F)([O]=C(C(F)(F)F)C=C(O3)c1ccc(cc1)C)[n]1c2c3[n]4cccc3c3nc4ccccc4nc3c2ccc1
• 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: 45.84 ± 0.002 Å
• b: 19.6673 ± 0.0006 Å
• c: 25.2882 ± 0.0011 Å
• α: 90°
• β: 115.257 ± 0.003°
• γ: 90°
• Cell volume: 20619.1 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.135
• Residual factor for significantly intense reflections: 0.0845
• Weighted residual factors for significantly intense reflections: 0.2448
• Weighted residual factors for all reflections included in the refinement: 0.3027
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No