Information card for entry 1563667

Structure parameters

• Formula: C98 H136 K2 Mg2 N4 O8
• Calculated formula: C98 H136 K2 Mg2 N4 O8
• SMILES: c12c3cc(cc1c1c(c4c2c(c2c3O[Mg]3(N(C(=CC(=[N]3c3c(cccc3C(C)C)C(C)C)C)C)c3c(cccc3C(C)C)C(C)C)O2)cc(c4)C(C)(C)C)O[Mg]2(N(C(C)=CC(=[N]2c2c(cccc2C(C)C)C(C)C)C)c2c(cccc2C(C)C)C(C)C)O1)C(C)(C)C.[K]([O]1CCCC1)[O]1CCCC1.[K]([O]1CCCC1)[O]1CCCC1
• 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: 12.3217 ± 0.0014 Å
• b: 14.4239 ± 0.0017 Å
• c: 15.785 ± 0.002 Å
• α: 90.292 ± 0.004°
• β: 93.572 ± 0.005°
• γ: 92.232 ± 0.004°
• Cell volume: 2797.8 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No