Information card for entry 4116368

Structure parameters

• Chemical name: Fe(OEP)(PhNO)(1-MeIm)
• Formula: C46 H55 Fe N7 O
• Calculated formula: C46 H55 Fe N7 O
• SMILES: [Fe]123([n]4c5=Cc6n3c(C=c3[n]2c(C=c2n1c(=Cc4c(c5CC)CC)c(c2CC)CC)c(c3CC)CC)c(c6CC)CC)([N](=O)c1ccccc1)[n]1cn(cc1)C
• Title of publication: Solid-State NMR, Mössbauer, Crystallographic, and Density Functional Theory Investigation of Fe-O2 and Fe-O2 Analogue Metalloporphyrins and Metalloproteins
• Authors of publication: Nathalie Godbout; Lori K. Sanders; Renzo Salzmann; Robert H. Havlin; Mark Wojdelski; Eric Oldfield
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 3829 - 3844
• a: 13.6795 ± 0.0001 Å
• b: 13.929 ± 0.0003 Å
• c: 23.132 ± 0.0006 Å
• α: 72.413 ± 0.001°
• β: 73.548 ± 0.001°
• γ: 84.64 ± 0.002°
• Cell volume: 4029.42 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 198 ± 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: 0.1316
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections: 0.1726
• Weighted residual factors for significantly intense reflections: 0.135
• Goodness-of-fit parameter for all reflections: 0.936
• Goodness-of-fit parameter for significantly intense reflections: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No