Information card for entry 1519645

Structure parameters

• Formula: C43 H65 Dy N2 O6
• Calculated formula: C43 H65 Dy N2 O6
• SMILES: [Dy]1234([n]5ccccc5c5[n]1cccc5)(OC(=CC(=[O]2)C(C)(C)C)C(C)(C)C)(OC(=CC(=[O]3)C(C)(C)C)C(C)(C)C)OC(=CC(=[O]4)C(C)(C)C)C(C)(C)C
• Title of publication: Does the thermal evolution of molecular structures critically affect the magnetic anisotropy?
• Authors of publication: Qian, Kang; Baldoví, José J.; Jiang, Shang-Da; Gaita-Ariño, Alejandro; Zhang, Yi-Quan; Overgaard, Jacob; Wang, Bing-Wu; Coronado, Eugenio; Gao, Song
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 4587
• a: 11.0343 ± 0.0003 Å
• b: 12.2286 ± 0.0003 Å
• c: 17.5339 ± 0.0005 Å
• α: 77.103 ± 0.005°
• β: 85.701 ± 0.006°
• γ: 69.694 ± 0.005°
• Cell volume: 2162.9 ± 0.13 ų
• Cell temperature: 20 ± 2 K
• Ambient diffraction temperature: 20.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.35312 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No