Information card for entry 4112002

Structure parameters

• Common name: [Fe(TPP)(1,2DiMeIm)(CO)].C7H8
• Formula: C56.77 H39.46 Fe N6 O
• Calculated formula: C56.772 H39.456 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: 13.1599 ± 0.0005 Å
• b: 23.6195 ± 0.0009 Å
• c: 14.4695 ± 0.0006 Å
• α: 90°
• β: 101.561 ± 0.002°
• γ: 90°
• Cell volume: 4406.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No