Information card for entry 1563668

Structure parameters

• Formula: C82 H104 Fe2 N4 O4
• Calculated formula: C82 H104 Fe2 N4 O4
• SMILES: c12c3cc(cc1c1c(c4c2c(c2c3O[Fe]3([N](c5c(cccc5C(C)C)C(C)C)=C(C)C=C(N3c3c(cccc3C(C)C)C(C)C)C)O2)cc(c4)C(C)(C)C)O[Fe]2([N](c3c(cccc3C(C)C)C(C)C)=C(C)C=C(N2c2c(cccc2C(C)C)C(C)C)C)O1)C(C)(C)C
• 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: 12.9263 ± 0.0005 Å
• b: 18.6784 ± 0.0006 Å
• c: 19.8163 ± 0.0007 Å
• α: 90°
• β: 100.993 ± 0.002°
• γ: 90°
• Cell volume: 4696.7 ± 0.3 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: 0.0739
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1544
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No