Information card for entry 4318487

Structure parameters

• Common name: porphycene
• Chemical name: Fluoro[(3,6,13,16-Tetraethyl-2,7,12,17- tetramethylporphycenato)iron(III)]
• Formula: C33 H37 Cl3 F Fe N4
• Calculated formula: C33 H37 Cl3 F Fe N4
• SMILES: [Fe]123(F)n4c5c(c(c4c4[n]1c(c(c4CC)C)=CC=c1[n]2c(c(c1C)CC)c1n3c(c(c1CC)C)C=C5)CC)C.C(Cl)(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: 14.5522 ± 0.0007 Å
• b: 10.2165 ± 0.0004 Å
• c: 22.0725 ± 0.0013 Å
• α: 90°
• β: 100.77 ± 0.002°
• γ: 90°
• Cell volume: 3223.8 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0963
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1779
• Weighted residual factors for all reflections included in the refinement: 0.1918
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No