Information card for entry 7054496

Structure parameters

• Formula: C38 H36 Fe N8 O3 Se2
• Calculated formula: C38 H36 Fe N8 O3 Se2
• 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: 12.203 ± 0.001 Å
• b: 19.513 ± 0.002 Å
• c: 15.887 ± 0.001 Å
• α: 90°
• β: 90.858 ± 0.002°
• γ: 90°
• Cell volume: 3782.5 ± 0.6 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• 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: 0.0845
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No