Information card for entry 4126289

Structure parameters

• Common name: [Fe(TTP)(CCl2)]1.5C6H6
• Formula: C29 H22.5 Cl Fe0.5 N2
• Calculated formula: C29 H22.5 Cl Fe0.5 N2
• Title of publication: The Electronic Configuration and Ligand Nature of Five Coordinate Iron Porphyrin Carbene Complexes: An Experimental Study.
• Authors of publication: Liu, Yulong; Xu, Wei; Zhang, Jing; Fuller, William; Schulz, Charles E.; Li, Jianfeng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 12.6869 ± 0.001 Å
• b: 13.4548 ± 0.001 Å
• c: 14.0726 ± 0.001 Å
• α: 74.813 ± 0.002°
• β: 78.417 ± 0.002°
• γ: 81.985 ± 0.002°
• Cell volume: 2261.5 ± 0.3 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: 0.0391
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No