Information card for entry 4112001

Structure parameters

• Common name: [Fe(TPP)(1,2Me~2~Im)(CO)]
• Formula: C50 H36 Fe N6 O
• Calculated formula: C50 H36 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: 15.0577 ± 0.0008 Å
• b: 18.8294 ± 0.001 Å
• c: 13.7197 ± 0.0007 Å
• α: 90°
• β: 102.894 ± 0.001°
• γ: 90°
• Cell volume: 3791.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No