Information card for entry 4318490

Structure parameters

• Common name: porphyrin
• Chemical name: Chloro[2,7,12,17-tetraethyl-3,8,13,18- tetramethylporphyrinato]iron(III)
• Formula: C32 H36 Cl Fe N4
• Calculated formula: C32 H36 Cl Fe N4
• SMILES: [Fe]123(Cl)n4c5=Cc6[n]3c(=Cc3n2c(C=c2[n]1c(C=c4c(c5CC)C)c(c2C)CC)c(c3C)CC)c(c6C)CC
• 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: 10.5767 ± 0.0006 Å
• b: 12.0101 ± 0.0002 Å
• c: 13.1808 ± 0.0005 Å
• α: 69.829 ± 0.004°
• β: 66.669 ± 0.001°
• γ: 72.717 ± 0.003°
• Cell volume: 1417.87 ± 0.11 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1786
• Residual factor for significantly intense reflections: 0.0854
• Weighted residual factors for significantly intense reflections: 0.1641
• Weighted residual factors for all reflections included in the refinement: 0.203
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No