Information card for entry 1563666

Structure parameters

• Formula: C96 H120 Mg2 N4 O4
• Calculated formula: C96 H120 Mg2 N4 O4
• SMILES: c12c3cc(cc1C1C(=[O][Mg]4([O]=1)N(C(C)=CC(=[N]4c1c(cccc1C(C)C)C(C)C)C)c1c(C(C)C)cccc1C(C)C)c1c2c(C2C3=[O][Mg]3([O]=2)N(C(C)=CC(=[N]3c2c(cccc2C(C)C)C(C)C)C)c2c(C(C)C)cccc2C(C)C)cc(c1)C(C)(C)C)C(C)(C)C.Cc1ccccc1.Cc1ccccc1
• Title of publication: A high-spin diradical dianion and its bridged chemically switchable single-molecule magnet
• Authors of publication: Cui, Haiyan; Hu, Zhaobo; Chen, Chao; Ruan, Huapeng; Fang, Yong; Zhang, Li; Zhao, Yue; Tan, Gengwen; Song, You; Wang, Xinping
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 13.0089 ± 0.0003 Å
• b: 18.5762 ± 0.0004 Å
• c: 19.9212 ± 0.0005 Å
• α: 90°
• β: 101.582 ± 0.001°
• γ: 90°
• Cell volume: 4716.05 ± 0.19 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.1221
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No