Information card for entry 4317157

Structure parameters

• Common name: Fe(TOCH3PP)(Hdmpz)
• Formula: C60 H52 Fe N6 O4
• Calculated formula: C60 H52 Fe N6 O4
• Title of publication: Electronic Configuration of Five-Coordinate High-Spin Pyrazole-Ligated Iron(II) Porphyrinates
• Authors of publication: Chuanjiang Hu; Bruce C. Noll; Charles E. Schulz; W. Robert Scheidt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 10984 - 10991
• a: 11.9585 ± 0.0003 Å
• b: 35.4853 ± 0.0009 Å
• c: 11.9857 ± 0.0003 Å
• α: 90°
• β: 106.949 ± 0.001°
• γ: 90°
• Cell volume: 4865.2 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No