Information card for entry 4116365

Structure parameters

• Chemical name: Fe-TPP-PhNO-py
• Formula: C58.5 H42 Fe N6 O
• Calculated formula: C58.5 H42 Fe N6 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: 11.904 ± 0.0011 Å
• b: 13.2592 ± 0.0012 Å
• c: 16.4523 ± 0.0015 Å
• α: 87.525 ± 0.002°
• β: 70.489 ± 0.002°
• γ: 70.556 ± 0.002°
• Cell volume: 2301.3 ± 0.4 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: 0.1873
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for all reflections: 0.1009
• Weighted residual factors for significantly intense reflections: 0.0801
• Goodness-of-fit parameter for all reflections: 0.939
• Goodness-of-fit parameter for significantly intense reflections: 1.217
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No