Information card for entry 4102099

Structure parameters

• Common name: Na(222)[Fe(TPP)Cl]
• Formula: C65 H70 Cl7 Fe N6 Na O6
• Calculated formula: C65 H70 Cl7 Fe N6 Na O6
• SMILES: [n]12[Fe]34([n]5c6=C(c7ccc(C(=c1ccc2C(c1ccccc1)=c1n3c(cc1)=C(c1ccccc1)c5cc6)c1ccccc1)n47)c1ccccc1)Cl.[N]123CC[O]4CC[O]5CC[N]67[Na]8245([O](CCOCC6)CC1)[O](CC3)CC[O]8CC7.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Just a Proton: Distinguishing the Two Electronic States of Five-Coordinate High-Spin Iron(II) Porphyrinates with Imidazole/ate Coordination
• Authors of publication: Chuanjiang Hu; Corinne D. Sulok; Florian Paulat; Nicolai Lehnert; Anna I. Twigg; Michael P. Hendrich; Charles E. Schulz; W. Robert Scheidt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 3737 - 3750
• a: 12.72 ± 0.002 Å
• b: 12.902 ± 0.002 Å
• c: 22.267 ± 0.004 Å
• α: 85.756 ± 0.008°
• β: 83.34 ± 0.007°
• γ: 63.273 ± 0.007°
• Cell volume: 3240.9 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No