Information card for entry 1546818

Structure parameters

• Formula: C37 H22 F3 Fe I4 N5 O2
• Calculated formula: C37 H22 F3 Fe I4 N5 O2
• SMILES: Ic1c(F)c(I)c(F)c(I)c1F.[I-].[Fe]1234(Oc5ccccc5C=[N]1c1c5[n]3cccc5ccc1)[N](c1c3[n]4ccc[n+]3ccc1)=Cc1c(O2)cccc1
• Title of publication: Photoinduced reversible spin-state switching of an Fe ^III complex assisted by a halogen-bonded supramolecular network
• Authors of publication: Jeon, Ie-Rang; Mathonière, Corine; Clérac, Rodolphe; Rouzières, Mathieu; Jeannin, Olivier; Trzop, Elzbieta; Collet, Eric; Fourmigué, Marc
• Journal of publication: Chemical Communications
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 74
• Pages of publication: 10283 - 10286
• a: 8.447 ± 0.003 Å
• b: 11.738 ± 0.005 Å
• c: 19.66 ± 0.006 Å
• α: 90°
• β: 107.207 ± 0.012°
• γ: 90°
• Cell volume: 1862.1 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 7
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1241
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No