Information card for entry 2019442

Structure parameters

• Common name: iron(III)chlorooctaethylporphyrin
• Chemical name: Chlorido(2,3,7,8,12,13,17,18-octaethylporphyrinato)iron(III)
• Formula: C36 H44 Cl Fe N4
• Calculated formula: C36 H44 Cl Fe N4
• Title of publication: Chlorido(2,3,7,8,12,13,17,18-octaethylporphyrinato)iron(III): a new triclinic polymorph of Fe(OEP)Cl
• Authors of publication: Kohnhorst, Saifon A.; Haller, Kenneth J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: 368 - 374
• a: 10.4495 ± 0.0003 Å
• b: 10.7805 ± 0.0004 Å
• c: 15.736 ± 0.0005 Å
• α: 71.949 ± 0.001°
• β: 73.034 ± 0.001°
• γ: 82.44 ± 0.001°
• Cell volume: 1610.42 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0673
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes