Information card for entry 2238657

Structure parameters

• Chemical name: (2,3,5,6-Tetrafluorophenolato)[5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinato]iron(III) cyclohexane monosolvate
• Formula: C60 H49 F4 Fe N4 O5
• Calculated formula: C60 H49 F4 Fe N4 O5
• SMILES: [Fe]123(Oc4c(F)c(F)cc(F)c4F)n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccc(OC)cc1)cc2)c1ccc(OC)cc1)cc3)c1ccc(OC)cc1)cc6)c1ccc(OC)cc1.C1CCCCC1
• Title of publication: (2,3,5,6-Tetrafluorophenolato)[5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinato]iron(III) cyclohexane monosolvate
• Authors of publication: Xu, Nan; Powell, Douglas R.; Richter-Addo, George B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: m530 - m531
• a: 10.294 ± 0.003 Å
• b: 15.617 ± 0.005 Å
• c: 16.082 ± 0.005 Å
• α: 90.984 ± 0.007°
• β: 103.01 ± 0.008°
• γ: 103.869 ± 0.008°
• Cell volume: 2438.6 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0964
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No