Information card for entry 2007860

Structure parameters

• Formula: C47.98 H12.54 Cl F20 Fe N4
• Calculated formula: C44 H8 Cl F20 Fe N4
• SMILES: [Fe]123(Cl)[n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1c(F)c(F)c(F)c(F)c1F)cc2)c1c(F)c(F)c(F)c(F)c1F)cc3)c1c(F)c(F)c(F)c(F)c1F)cc6)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Chloro[5,10,15,20-tetrakis(pentafluorophenyl)porphinato]iron(III) 0.57-Toluene Solvate
• Authors of publication: Song, Byungho; Swenson, Dale C.; Goff, Harold M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 11
• Pages of publication: IUC9800058
• a: 14.649 ± 0.003 Å
• b: 12.893 ± 0.003 Å
• c: 26.218 ± 0.005 Å
• α: 90°
• β: 93.14 ± 0.02°
• γ: 90°
• Cell volume: 4944.3 ± 1.8 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.153
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.216
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No