Information card for entry 1573863

Structure parameters

• Formula: C42 H28 Fe N6 S2
• Calculated formula: C42 H28 Fe N6 S2
• SMILES: C(=N[Fe]12([n]3ccccc3C=[N]1c1ccc(cc1)C#Cc1ccccc1)(N=C=S)[n]1ccccc1C=[N]2c1ccc(cc1)C#Cc1ccccc1)=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: 14.2537 ± 0.0004 Å
• b: 14.2713 ± 0.0005 Å
• c: 17.4543 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3550.53 ± 0.19 ų
• Cell temperature: 91 ± 5 K
• Ambient diffraction temperature: 91 ± 5 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No