Information card for entry 1546820

Structure parameters

• Formula: C38 H22 F3 Fe I4 N4 O2
• Calculated formula: C38 H22 F3 Fe I4 N4 O2
• SMILES: Ic1c(F)c(I)c(F)c(I)c1F.[I-].[Fe]1234(Oc5c(cccc5)C=[N]4c4cccc5c4[n]3ccc5)Oc3c(C=[N]1c1c4[n]2cccc4ccc1)cccc3
• 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: 16.7237 ± 0.0002 Å
• b: 22.9833 ± 0.0002 Å
• c: 19.4485 ± 0.0002 Å
• α: 90°
• β: 107.484 ± 0.001°
• γ: 90°
• Cell volume: 7129.98 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0407
• Weighted residual factors for all reflections included in the refinement: 0.0452
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No