Information card for entry 7120367

Structure parameters

• Chemical name: NP53E3
• Formula: C108 H84 Fe3 N42 S6
• Calculated formula: C108 H84 Fe3 N42 S6
• SMILES: c1[n]2[n](cn1Cc1ccccc1)[Fe]1(N=C=C(C#N)C(SCC)=C(C#N)C#N)([n]3cn(c[n]3[Fe]342([n]2cn(c[n]12)Cc1ccccc1)[n]1cn(c[n]1[Fe]([n]1cn(c[n]31)Cc1ccccc1)([n]1cn(c[n]41)Cc1ccccc1)(N=C=C(C#N)C(SCC)=C(C#N)C#N)(N=C=C(C#N)C(SCC)=C(C#N)C#N)N=C=C(C#N)C(SCC)=C(C#N)C#N)Cc1ccccc1)Cc1ccccc1)(N=C=C(C#N)C(SCC)=C(C#N)C#N)N=C=C(C#N)C(SCC)=C(C#N)C#N
• Title of publication: Unprecedented trinuclear FeII triazole-based complex exhibiting a concerted and complete sharp spin transition above room temperature
• Authors of publication: Pittala, Narsimhulu; Thétiot, Franck; Charles, Catherine; Triki, Smail; Boukheddaden, Kamel; Chastanet, Guillaume; Marchivie, Mathieu
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 25.3984 ± 0.0013 Å
• b: 25.3984 ± 0.0013 Å
• c: 14.7341 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8231.3 ± 0.9 ų
• Cell temperature: 250 K
• Ambient diffraction temperature: 250 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No