Information card for entry 4317592

Structure parameters

• Common name: ClFe(meso-Ph-OEP)
• Formula: C42 H48 Cl Fe N4
• Calculated formula: C42 H48 Cl Fe N4
• SMILES: [Fe]123(Cl)[n]4c5=Cc6n3c(C=c3[n]2c(C=c2n1c(=C(c4c(c5CC)CC)c1ccccc1)c(c2CC)CC)c(c3CC)CC)c(c6CC)CC
• Title of publication: mesoSubstituent Effects on the Geometric and Electronic Structures of High-Spin and Low-Spin Iron(III) Complexes of Mono-meso-Substituted Octaethylporphyrins
• Authors of publication: Heather Kalish; Jason E. Camp; Marcin Stępień; Lechosław Latos-Grażyński; Marilyn M. Olmstead; Alan L. Balch
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 989 - 997
• a: 9.975 ± 0.002 Å
• b: 13.454 ± 0.003 Å
• c: 14.799 ± 0.003 Å
• α: 113.59 ± 0.004°
• β: 95.736 ± 0.005°
• γ: 105.215 ± 0.005°
• Cell volume: 1708.5 ± 0.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.1396
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1692
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No