Information card for entry 4116361

Structure parameters

• Chemical name: Fe(OEP)(1-MeIm)(CO)
• Formula: C44 H57 Fe N6 O
• Calculated formula: C44 H57 Fe N6 O
• Title of publication: Solid-State NMR, Crystallographic and Density Functional Theory Investigation of Fe-CO and Fe-CO Analogue Metalloporphyrins and Metalloproteins
• Authors of publication: Renzo Salzmann; Michael T. McMahon; Nathalie Godbout; Lori K. Sanders; Mark Wojdelski; Eric Oldfield
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 3818 - 3828
• a: 11.872 ± 0.002 Å
• b: 13.192 ± 0.003 Å
• c: 14.305 ± 0.003 Å
• α: 84.19 ± 0.03°
• β: 69.72 ± 0.03°
• γ: 69.85 ± 0.03°
• Cell volume: 1972.5 ± 0.9 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: 0.1227
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections: 0.1673
• Weighted residual factors for significantly intense reflections: 0.1283
• Goodness-of-fit parameter for all reflections: 1.025
• Goodness-of-fit parameter for significantly intense reflections: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No