Information card for entry 2205163

Structure parameters

• Common name: Fe(III)Cl(OEP)
• Chemical name: Chloro(2,3,7,8,12,13,17,18-octaethylporphyrinato)iron(III)
• Formula: C36 H44 Cl Fe N4
• Calculated formula: C36 H44 Cl Fe N4
• SMILES: [Fe]123(Cl)[N]4C5=CC6N3C(C=C3[N]2=C(C=C2N1C(=CC=4C(=C5CC)CC)C(CC)=C2CC)C(CC)=C3CC)=C(CC)C=6CC
• Title of publication: Chloro(2,3,7,8,12,13,17,18-octaethylporphyrinato)iron(III)
• Authors of publication: Senge, Mathias O.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: m399 - m400
• a: 15.045 ± 0.009 Å
• b: 22.154 ± 0.012 Å
• c: 9.972 ± 0.005 Å
• α: 90°
• β: 106.05 ± 0.04°
• γ: 90°
• Cell volume: 3194 ± 3 ų
• Cell temperature: 126 ± 2 K
• Ambient diffraction temperature: 126 ± 2 K
• Number of distinct elements: 5
• 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: 0.0673
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes