Information card for entry 4347819

Structure parameters

• Formula: C114 H70 Dy2 N4 O12
• Calculated formula: C114 H70 Dy2 N4 O12
• SMILES: c1(c2ccccc2cc2ccccc12)C1[O]2[Dy]34567([n]8cccc9ccc%10ccc[n]3c%10c89)([O]=C(c3c8ccccc8cc8c3cccc8)O[Dy]382([n]2cccc9ccc%10ccc[n]3c%10c29)([O]6C(c2c3ccccc3cc3ccccc23)=[O]7)([O]=1)([O]=C(O5)c1c2ccccc2cc2ccccc12)[O]=C(O8)c1c2ccccc2cc2ccccc12)[O]=C(O4)c1c2ccccc2cc2c1cccc2
• Title of publication: Fine-Tuning Ligand to Modulate the Magnetic Anisotropy in a Carboxylate-Bridged Dy2 Single-Molecule Magnet System.
• Authors of publication: Wang, Yu-Ling; Han, Chang-Bao; Zhang, Yi-Quan; Liu, Qing-Yan; Liu, Cai-Ming; Yin, Shun-Gao
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 5578 - 5584
• a: 12.5093 ± 0.0005 Å
• b: 13.3389 ± 0.0006 Å
• c: 15.0003 ± 0.0006 Å
• α: 110.723 ± 0.004°
• β: 102.983 ± 0.004°
• γ: 106.928 ± 0.004°
• Cell volume: 2084 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0669
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No