Information card for entry 4330777

Structure parameters

• Common name: Fe(II)(TFPPCl8)(1-MeIm)2
• Formula: C52 H12 Cl8 F20 Fe N8
• Calculated formula: C52 H12 Cl8 F20 Fe N8
• SMILES: [Fe]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4c(Cl)c5Cl)c1c(F)c(F)c(F)c(F)c1F)c(Cl)c2Cl)c1c(F)c(F)c(F)c(F)c1F)c(Cl)c3Cl)c1c(F)c(F)c(F)c(F)c1F)c(Cl)c6Cl)c1c(F)c(F)c(F)c(F)c1F)([n]1cn(cc1)C)[n]1cn(cc1)C
• Title of publication: Switching Orientation of Two Axial Imidazole Ligands between Parallel and Perpendicular in Low-Spin Fe(III) and Fe(II) Nonplanar Porphyrinates
• Authors of publication: Ranjan Patra; Dipankar Sahoo; Soumyajit Dey; Debangsu Sil; Sankar Prasad Rath
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 11294 - 11305
• a: 28.611 ± 0.004 Å
• b: 28.611 ± 0.004 Å
• c: 25.302 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 20712 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.167
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No