Information card for entry 4116362

Structure parameters

• Chemical name: Ru(OEP)(CO)(1-MeIm)
• Formula: C42 H52 Cl2 N6 O Ru
• Calculated formula: C42 H50.86 Cl2 N6 O Ru
• 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: 10.4568 ± 0.0002 Å
• b: 12.9806 ± 0.0001 Å
• c: 15.9683 ± 0.0002 Å
• α: 80.695 ± 0.001°
• β: 76.982 ± 0.001°
• γ: 72.018 ± 0.001°
• Cell volume: 1998.65 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections: 0.1433
• Weighted residual factors for significantly intense reflections: 0.1216
• Goodness-of-fit parameter for all reflections: 1.142
• Goodness-of-fit parameter for significantly intense reflections: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No