Information card for entry 1546819

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.[Fe]1234(Oc5c(cccc5)C=[N]4c4c5[n]2cccc5ccc4)Oc2c(cccc2)C=[N]1c1c2[n]3cccc2ccc1.[I-]
• 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: 8.3692 ± 0.0002 Å
• b: 11.5822 ± 0.0002 Å
• c: 19.5061 ± 0.0005 Å
• α: 90°
• β: 106.785 ± 0.002°
• γ: 90°
• Cell volume: 1810.24 ± 0.07 ų
• Cell temperature: 250 K
• Ambient diffraction temperature: 250 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: 0.04
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0411
• Weighted residual factors for all reflections included in the refinement: 0.0438
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No