Information card for entry 7060549

Structure parameters

• Formula: C18 H18 Cl3 Dy N4
• Calculated formula: C18 H18 Cl3 Dy N4
• SMILES: [Dy]123([N](Cc4[n]1cccc4)(Cc1[n]3cccc1)Cc1[n]2cccc1)(Cl)(Cl)Cl
• Title of publication: Tuning the ligand field in seven-coordinate Dy(iii) complexes to perturb single-ion magnet behavior
• Authors of publication: Zhang, Chunyang; Cheng, Zhijie; Tan, Pengfei; Lv, Wei; Cui, Huihui; Chen, Lei; Cai, Xingwei; Zhao, Yuyuan; Yuan, Aihua
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 19
• Pages of publication: 8591 - 8596
• a: 8.6572 ± 0.0001 Å
• b: 16.2902 ± 0.0002 Å
• c: 14.7873 ± 0.0002 Å
• α: 90°
• β: 104.282 ± 0.001°
• γ: 90°
• Cell volume: 2020.96 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0249
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.0471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No