Information card for entry 7101108

Structure parameters

• Formula: C26 H24 Fe N4 Ni O2 S10
• Calculated formula: C26 H24 Fe N4 Ni O2 S10
• SMILES: [Fe]12345[N](=Cc6c(O4)cccc6)CC[NH]1CC[NH]2CC[N]3=Cc1ccccc1O5.[Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2
• Title of publication: [Fe(sal2-trien)][Ni(dmit)2]: Towards Switchable Spin Crossover Molecular Conductors
• Authors of publication: Christophe Faulmann; Stephane Dorbes; Jose A. Real; Lydie Valade
• Journal of publication: Chemical Communications
• Year of publication: 2005
• Journal issue: 1
• a: 8.888 ± 0.001 Å
• b: 12.252 ± 0.0014 Å
• c: 15.911 ± 0.002 Å
• α: 81.612 ± 0.015°
• β: 82.187 ± 0.015°
• γ: 74.322 ± 0.013°
• Cell volume: 1641.8 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0835
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 0.865
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No