Information card for entry 2241655

Structure parameters

• Chemical name: Aqua(5,10,15,20-tetraphenylporphyrinato-κ^4^<i>N</i>)manganese(III) trifluoromethanesulfonate
• Formula: C45 H30 F3 Mn N4 O4 S
• Calculated formula: C45 H30 F3 Mn N4 O4 S
• SMILES: [Mn]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc6)c1ccccc1)[OH2].S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Synthesis, FT‒IR characterization and crystal structure of aqua(5,10,15,20-tetraphenylporphyrinato-κ^4^<i>N</i>)manganese(III) trifluoromethanesulfonate
• Authors of publication: Harhouri, Wafa; Mchiri, Chadlia; Najmudin, Shabir; Bonifácio, Cecilia; Nasri, Habib
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 720 - 723
• a: 11.0909 ± 0.0001 Å
• b: 12.9169 ± 0.0001 Å
• c: 13.7931 ± 0.0001 Å
• α: 78.333 ± 0.003°
• β: 81.162 ± 0.004°
• γ: 74.179 ± 0.003°
• Cell volume: 1851.66 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0513
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes