Information card for entry 1573864

Structure parameters

• Formula: C42 H28 Fe N6 S2
• Calculated formula: C42 H28 Fe N6 S2
• SMILES: [Fe]12([N](c3ccc(C#Cc4ccccc4)cc3)=Cc3[n]2cccc3)([n]2c(C=[N]1c1ccc(cc1)C#Cc1ccccc1)cccc2)(N=C=S)N=C=S
• Title of publication: Stabilizing low symmetry-based functions of materials at room temperature through isosymmetric electronic bistability.
• Authors of publication: Valverde-Muñoz, Francisco Javier; Torres Ramírez, Ricardo Guillermo; Trzop, Elzbieta; Bataille, Thierry; Daro, Nathalie; Denux, Dominique; Guionneau, Philippe; Cailleau, Hervé; Chastanet, Guillaume; Le Guennic, Boris; Collet, Eric
• Journal of publication: Materials horizons
• Year of publication: 2025
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 1463 - 1472
• a: 15.6569 ± 0.001 Å
• b: 14.5792 ± 0.001 Å
• c: 16.8595 ± 0.0009 Å
• α: 90°
• β: 93.153 ± 0.005°
• γ: 90°
• Cell volume: 3842.6 ± 0.4 ų
• Cell temperature: 300 ± 0.12 K
• Ambient diffraction temperature: 300 ± 0.12 K
• Number of distinct elements: 5
• 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: 0.1814
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No