Information card for entry 7054495

Structure parameters

• Formula: C40 H44 Fe N8 O2 Se2
• Calculated formula: C40 H44 Fe N8 O2 Se2
• SMILES: CO.c1cc(cc2c3cc(cc[n]3[Fe]34([n]12)([n]1ccc(cc1c1cc(cc[n]31)C)C)[n]1ccc(cc1c1cc(cc[n]41)C)C)C)C.C(#N)[Se-].C(#N)[Se-].CO
• Title of publication: Fe(Me2-bpy)2(NCSe)2spin-crossover micro- and nanoparticles showing spin-state switching above 250 K
• Authors of publication: Nguyen, Luong Lam; Guillot, Régis; Laisney, Jérôme; Rechignat, Lionel; Bedoui, Salma; Molnár, Gabor; Rivière, Eric; Boillot, Marie-Laure
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 3
• Pages of publication: 1603
• a: 10.594 ± 0.0005 Å
• b: 14.2967 ± 0.0007 Å
• c: 14.5177 ± 0.0008 Å
• α: 84.866 ± 0.001°
• β: 68.83 ± 0.001°
• γ: 77.339 ± 0.001°
• Cell volume: 2000.46 ± 0.18 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0978
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1633
• Weighted residual factors for all reflections included in the refinement: 0.1832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No