Information card for entry 4318491

Structure parameters

• Common name: porphyrin
• Chemical name: Fluoro[2,7,12,17-tetraethyl-3,8,13,18- tetramethylporphyrinato]iron(III)
• Formula: C33 H37 Cl3 F Fe N4
• Calculated formula: C33 H37 Cl3 F Fe N4
• SMILES: [Fe]123(F)n4c5=Cc6[n]3c(=Cc3n2c(C=c2[n]1c(C=c4c(c5C)CC)c(c2CC)C)c(c3CC)C)c(c6CC)C.ClC(Cl)Cl
• Title of publication: Molecular Structures of Five-Coordinated Halide Ligated Iron(III) Porphyrin, Porphycene, and Corrphycene Complexes
• Authors of publication: Yoshiki Ohgo; Saburo Neya; Takahisa Ikeue; Masashi Takahashi; Masuo Takeda; Noriaki Funasaki; Mikio Nakamura
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 4627 - 4629
• a: 13.5332 ± 0.0006 Å
• b: 14.0052 ± 0.0005 Å
• c: 18.3944 ± 0.0008 Å
• α: 90°
• β: 110.402 ± 0.001°
• γ: 90°
• Cell volume: 3267.7 ± 0.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1727
• Weighted residual factors for all reflections included in the refinement: 0.1806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No