Information card for entry 7119869

Structure parameters

• Chemical name: [Fe(PM-PEA)2(NCSe)2]
• Formula: C42 H28 Fe N6 Se2
• Calculated formula: C42 H28 Fe N6 Se2
• SMILES: [Se]=C=N[Fe]12([n]3ccccc3C=[N]1c1ccc(cc1)C#Cc1ccccc1)(N=C=[Se])[n]1ccccc1C=[N]2c1ccc(cc1)C#Cc1ccccc1
• 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: 15.7175 ± 0.0013 Å
• b: 14.686 ± 0.0013 Å
• c: 16.9957 ± 0.0013 Å
• α: 90°
• β: 93.399 ± 0.003°
• γ: 90°
• Cell volume: 3916.2 ± 0.6 ų
• Cell temperature: 299.67 K
• Ambient diffraction temperature: 299.67 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: 0.1075
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No