Information card for entry 1556521

Structure parameters

• Formula: C40 H22 Fe N8 Ni O2 S4
• Calculated formula: C40 H22 Fe N8 Ni O2 S4
• SMILES: [Ni]12(SC(=C(S1)C#N)C#N)SC(=C(S2)C#N)C#N.[Fe]1234(Oc5ccccc5C=[N]1c1cccc5c1[n]2ccc5)Oc1ccccc1C=[N]3c1cccc2c1[n]4ccc2
• Title of publication: Spin-Singlet Transition in the Magnetic Hybrid Compound from a Spin-Crossover Fe(III) Cation and pi-Radical Anion
• Authors of publication: Takahashi, K.; Sakurai, T.; Zhang, W.-M.; Okubo, S.; Ohta, H.; Yamamoto, T.; Einaga, Y.; Mori, H.
• Journal of publication: Inorganics
• Year of publication: 2017
• Journal volume: 5
• Pages of publication: 54
• a: 11.7638 ± 0.0006 Å
• b: 13.5893 ± 0.0005 Å
• c: 14.1 ± 0.001 Å
• α: 65.962 ± 0.011°
• β: 85.184 ± 0.014°
• γ: 65.815 ± 0.009°
• Cell volume: 1868.6 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No