Information card for entry 4116364

Structure parameters

• Chemical name: Fe(TPP)(iPrNC)(1-MeIm)
• Formula: C54.5 H47 Fe N7
• Calculated formula: C54.5 H47 Fe N7
• 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: 10.9981 ± 0.0007 Å
• b: 13.2076 ± 0.0008 Å
• c: 17.165 ± 0.0011 Å
• α: 73.86°
• β: 78.05 ± 0.001°
• γ: 79.564 ± 0.001°
• Cell volume: 2322.8 ± 0.3 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1137
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections: 0.1988
• Weighted residual factors for significantly intense reflections: 0.1596
• Goodness-of-fit parameter for all reflections: 1.078
• Goodness-of-fit parameter for significantly intense reflections: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No