Information card for entry 4306987

Structure parameters

• Common name: [Fe(TPP)(CN)(Py)]0.4Py 0.25Py
• Formula: C53.25 H36.25 Fe N6.65
• Calculated formula: C53.25 H36.25 Fe N6.65
• Title of publication: New Insights on the Electronic and Molecular Structure of Cyanide-Ligated Iron(III) Porphyrinates
• Authors of publication: Jianfeng Li; Bruce C. Noll; Charles E. Schulz; W. Robert Scheidt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 2286 - 2298
• a: 13.1214 ± 0.0002 Å
• b: 23.5538 ± 0.0004 Å
• c: 14.0324 ± 0.0002 Å
• α: 90°
• β: 102.606 ± 0.001°
• γ: 90°
• Cell volume: 4232.29 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0543
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No