Information card for entry 1556520

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: 11.4218 ± 0.0011 Å
• b: 13.7207 ± 0.0006 Å
• c: 13.8041 ± 0.0017 Å
• α: 67.123 ± 0.012°
• β: 84.938 ± 0.018°
• γ: 65.324 ± 0.014°
• Cell volume: 1804 ± 0.4 ų
• Cell temperature: 25 K
• Ambient diffraction temperature: 25 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: 0.0646
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No