Information card for entry 4116367

Structure parameters

• Chemical name: TPP-Fe-MeIm-PhNO
• Formula: C54 H39 Fe N7 O
• Calculated formula: C53.997 H38.9975 Fe N6.9995 O0.9995
• 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: 10.779 ± 0.002 Å
• b: 17.829 ± 0.003 Å
• c: 22.728 ± 0.004 Å
• α: 103.22 ± 0.004°
• β: 93.811 ± 0.004°
• γ: 97.839 ± 0.004°
• Cell volume: 4190.7 ± 1.3 ų
• Cell temperature: 198 ± 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: 0.2395
• Residual factor for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections: 0.2095
• Weighted residual factors for significantly intense reflections: 0.1728
• Goodness-of-fit parameter for all reflections: 1.178
• Goodness-of-fit parameter for significantly intense reflections: 1.738
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No