Information card for entry 4116366

Structure parameters

• Chemical name: Fe(TPP)(NODMA)(py)
• Formula: C64 H51 Fe N7 O
• Calculated formula: C64 H51 Fe N7 O
• 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: 38.823 ± 0.002 Å
• b: 12.3148 ± 0.0008 Å
• c: 21.4172 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10239.5 ± 1.1 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 5
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.1429
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections: 0.1458
• Weighted residual factors for significantly intense reflections: 0.127
• Goodness-of-fit parameter for all reflections: 1.043
• Goodness-of-fit parameter for significantly intense reflections: 1.3
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No