Information card for entry 7119870

Structure parameters

• Chemical name: [Fe(PM-PEA)2(NCSe)2]
• Formula: C42 H28 Fe N6 Se2
• Calculated formula: C42 H28 Fe N6 Se2
• SMILES: C(=N[Fe]12(N=C=[Se])([n]3ccccc3C=[N]1c1ccc(cc1)C#Cc1ccccc1)[n]1ccccc1C=[N]2c1ccc(cc1)C#Cc1ccccc1)=[Se]
• Title of publication: Thermal spin-crossover with a large hysteresis spanning room temperature in a mononuclear complex.
• Authors of publication: Tailleur, E.; Marchivie, M.; Daro, N.; Chastanet, G.; Guionneau, P.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 35
• Pages of publication: 4763 - 4766
• a: 14.444 ± 0.005 Å
• b: 14.705 ± 0.004 Å
• c: 17.595 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3737.2 ± 1.9 ų
• Cell temperature: 230 K
• Ambient diffraction temperature: 230 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: 0.1117
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No