Information card for entry 7111885

Structure parameters

• Formula: C90 H92 B2 Cl2 Co2 Fe2 N26 O26
• Calculated formula: C90 H92 B2 Cl2 Co2 Fe2 N26 O26
• SMILES: C1#[N][Co]23([n]4ccc(cc4c4cc(cc[n]24)C(=O)OCC)C(=O)OCC)([n]2ccc(cc2c2cc(cc[n]32)C(=O)OCC)C(=O)OCC)[N]#C[Fe]23(C#[N][Co]45([N]#C[Fe]671([n]1cccn1[BH](n1ccc[n]61)n1[n]7ccc1)C#N)([n]1ccc(cc1c1cc(cc[n]41)C(=O)OCC)C(=O)OCC)[n]1ccc(cc1c1cc(cc[n]51)C(=O)OCC)C(=O)OCC)(C#N)[n]1cccn1[BH](n1ccc[n]21)n1[n]3ccc1.[O-]Cl(=O)(=O)=O.CO.[O-]Cl(=O)(=O)=O.CO
• Title of publication: Selective on/off switching at room temperature of a magnetic bistable {Fe2Co2} complex with single crystal-to-single crystal transformation via intramolecular electron transfer
• Authors of publication: Li Cao; Jun Tao; Qian Gao; Tao Liu; Zhengcai Xia; Dongfeng Li
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 1665
• a: 15.698 ± 0.003 Å
• b: 17.923 ± 0.004 Å
• c: 20.679 ± 0.003 Å
• α: 90°
• β: 119.442 ± 0.011°
• γ: 90°
• Cell volume: 5066.8 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2181
• Residual factor for significantly intense reflections: 0.1286
• Weighted residual factors for significantly intense reflections: 0.2786
• Weighted residual factors for all reflections included in the refinement: 0.3149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No