Information card for entry 1543310

Structure parameters

• Formula: C42.75 H27.5 Dy N12 Na O5.25
• Calculated formula: C42.75 H27.5 Dy N12 Na O5.25
• SMILES: c1cc(c2c3c(c(cn2)C#N)O[Dy]457([n]13)(Oc1c(cnc2c(cc[n]4c12)C)C#N)([n]1ccc(c3c1c(O5)c(cn3)C#N)C)Oc1c(cnc2c(cc[n]7c12)C)C#N)C.C(=O)(C)C.[Na+].OC
• Title of publication: Thermostability and photoluminescence of Dy(iii) single-molecule magnets under a magnetic field
• Authors of publication: Bi, Ye; Chen, Cheng; Zhao, Yi-Fang; Zhang, Yi-Quan; Jiang, Shang-Da; Wang, Bing-Wu; Han, Jun-Bo; Sun, Jun-Liang; Bian, Zu-Qiang; Wang, Zhe-Ming; Gao, Song
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 5020
• a: 19.0396 ± 0.0003 Å
• b: 20.9444 ± 0.0003 Å
• c: 20.8471 ± 0.0004 Å
• α: 90°
• β: 93.561 ± 0.002°
• γ: 90°
• Cell volume: 8297.2 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0677
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No