Information card for entry 7053801

Structure parameters

• Formula: C31 H33 Fe N5 Ni O3 S10
• Calculated formula: C31 H33 Fe N5 Ni O3 S10
• SMILES: [Fe]12345Oc6ccccc6C=[N]2CC[NH]3CC[NH]4CC[N]5=Cc2ccccc2O1.[Ni]12(SC3SC(=S)SC=3S2)SC2SC(=S)SC=2S1.C(=O)(C)C.CC#N
• Title of publication: Polymorphism and its effects on the magnetic behaviour of the [Fe(sal2-trien)][Ni(dmit)2] spin-crossover complex
• Authors of publication: Faulmann, Christophe; Szilágyi, Petra Á.; Jacob, Kane; Chahine, Joe; Valade, Lydie
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 6
• Pages of publication: 1268
• a: 11.825 ± 0.005 Å
• b: 12.542 ± 0.005 Å
• c: 13.795 ± 0.005 Å
• α: 106.884 ± 0.005°
• β: 90.945 ± 0.005°
• γ: 93.107 ± 0.005°
• Cell volume: 1953.7 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0807
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No