Information card for entry 4348562

Structure parameters

• Common name: [Fe(TFPPBr8)(1-MeIm)2]
• Formula: C52 H12 Br8 F20 Fe N8
• Calculated formula: C52 H12 Br8 F20 Fe N8
• SMILES: [Fe]123(n4c5=C(c6[n]3c(=C(c3n2c(c(c3Br)Br)C(=c2[n]1c(c(c2Br)Br)C(=c4c(c5Br)Br)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c(c6Br)Br)c1c(c(c(c(c1F)F)F)F)F)([n]1cn(cc1)C)[n]1cn(cc1)C
• Title of publication: Unique Axial Imidazole Geometries of Fully Halogenated Iron(II) Porphyrin Complexes: Crystal Structures and Mössbauer Spectroscopic Studies.
• Authors of publication: Hu, Bin; He, Mingrui; Yao, Zhen; Schulz, Charles E.; Li, Jianfeng
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 19
• Pages of publication: 9632 - 9643
• a: 14.4655 ± 0.0004 Å
• b: 14.5702 ± 0.0006 Å
• c: 15.1292 ± 0.0008 Å
• α: 115.772 ± 0.005°
• β: 106.42 ± 0.003°
• γ: 90.825 ± 0.003°
• Cell volume: 2719.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0647
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No