Information card for entry 4111999

Structure parameters

• Common name: [Fe(TPP)(1-MeIm)(CO)].C6H6
• Formula: C55 H40 Fe N6 O
• Calculated formula: C55 H40 Fe N6 O
• Title of publication: Heme Carbonyls: Environmental Effects on νC-O and Fe-C/C-O Bond Length Correlations
• Authors of publication: Nathan J. Silvernail; Arne Roth; Charles E. Schulz; Bruce C. Noll; W. Robert Scheidt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 14422 - 14433
• a: 9.6313 ± 0.0019 Å
• b: 13.189 ± 0.003 Å
• c: 17.622 ± 0.004 Å
• α: 75.25 ± 0.03°
• β: 88.95 ± 0.03°
• γ: 81.52 ± 0.03°
• Cell volume: 2140.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0615
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No