Information card for entry 2228990

Structure parameters

• Chemical name: [5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrinato- κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''](trifluoromethanesulfonato- κ<i>O</i>)iron(III)
• Formula: C49 H36 F3 Fe N4 O7 S
• Calculated formula: C49 H36 F3 Fe N4 O7 S
• SMILES: [Fe]123(OS(=O)(=O)C(F)(F)F)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
• Title of publication: [5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrinato-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''](trifluoromethanesulfonato-κ<i>O</i>)iron(III)
• Authors of publication: Xu, Nan; Powell, Douglas R.; Richter-Addo, George B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: m268
• a: 12.5265 ± 0.0014 Å
• b: 13.2725 ± 0.0016 Å
• c: 14.022 ± 0.0017 Å
• α: 90.08 ± 0.002°
• β: 112.534 ± 0.002°
• γ: 103.483 ± 0.003°
• Cell volume: 2083.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes