Information card for entry 7120090

Structure parameters

• Formula: C33 H28 Cl Fe N4 O4
• Calculated formula: C33 H26 Cl Fe N4 O4
• SMILES: c1ccc2cccc3c2[n]1[Fe]124([N]3=Cc3ccccc3O2)[n]2cccc3cccc(c23)[N]1=Cc1ccccc1O4.[Cl-].O.OC.O
• 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: 32.99 ± 0.02 Å
• b: 8.951 ± 0.005 Å
• c: 21.269 ± 0.015 Å
• α: 90°
• β: 110.76 ± 0.02°
• γ: 90°
• Cell volume: 5873 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2309
• Residual factor for significantly intense reflections: 0.1553
• Weighted residual factors for significantly intense reflections: 0.3315
• Weighted residual factors for all reflections included in the refinement: 0.3649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No