Information card for entry 7120089

Structure parameters

• Formula: C38 H22 Cl F3 Fe I3 N4 O2
• Calculated formula: C38 H22 Cl F3 Fe I3 N4 O2
• SMILES: Ic1c(F)c(I)c(F)c(I)c1F.[Fe]1234(Oc5c(C=[N]2c2c6[n]1cccc6ccc2)cccc5)[N](=Cc1c(O3)cccc1)c1c2[n]4cccc2ccc1.[Cl-]
• Title of publication: Spin-state modulation of molecular Fe(III) complexes via inclusion in halogen-bonded supramolecular networks.
• Authors of publication: Jeon, Ie-Rang; Jeannin, Olivier; Clérac, Rodolphe; Rouzières, Mathieu; Fourmigué, Marc
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 36
• Pages of publication: 4989 - 4992
• a: 15.329 ± 0.002 Å
• b: 11.1082 ± 0.0013 Å
• c: 22.03 ± 0.003 Å
• α: 90°
• β: 99.428 ± 0.006°
• γ: 90°
• Cell volume: 3700.5 ± 0.8 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 8
• 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: 0.0928
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No