Information card for entry 4348563

Structure parameters

• Common name: [FeTFPPBr8(1-EtIm)2]
• Formula: C54 H16 Br8 F20 Fe N8
• Calculated formula: C54 H16 Br8 F20 Fe N8
• SMILES: [Fe]123([n]4c5=C(c6n3c(c(c6Br)Br)C(=c3[n]2c(c(c3Br)Br)C(=c2n1c(=C(c4c(c5Br)Br)c1c(c(c(c(c1F)F)F)F)F)c(c2Br)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)([n]1cn(cc1)CC)[n]1cn(cc1)CC
• 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: 14.3704 ± 0.0008 Å
• b: 14.3747 ± 0.0007 Å
• c: 15.2954 ± 0.0008 Å
• α: 78.4159 ± 0.0016°
• β: 63.6903 ± 0.0017°
• γ: 89.2151 ± 0.0016°
• Cell volume: 2764.4 ± 0.3 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: 0.066
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No