Information card for entry 2021634

Structure parameters

• Common name: [Fe(TPP)pyrNO]SbF6
• Chemical name: (Pyridine <i>N</i>-oxide-κ<i>O</i>)(5,10,15,20-tetraphenylporphinato-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')iron(III) hexafluoroantimonate(V) dichloromethane disolvate
• Formula: C51 H37 Cl4 F6 Fe N5 O Sb
• Calculated formula: C51 H37 Cl4 F6 Fe N5 O Sb
• Title of publication: A five-coordinate iron(III) porphyrin complex including a neutral axial pyridine <i>N</i>-oxide ligand
• Authors of publication: Short, Melanie A.; Sommer, Roger D.; Falzone, Alec J.; Huang, Tao; Weare, Walter W.; Roizen, Jennifer L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• a: 15.3886 ± 0.0004 Å
• b: 15.9246 ± 0.0004 Å
• c: 20.2111 ± 0.0005 Å
• α: 97.8276 ± 0.0013°
• β: 105.173 ± 0.0013°
• γ: 90.3499 ± 0.0013°
• Cell volume: 4731.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes