Information card for entry 4306986

Structure parameters

• Common name: [Fe(TPP)(CN)(1-MeIm)]
• Formula: C54 H41 Cl3 Fe N9
• Calculated formula: C54 H41 Cl3 Fe N9
• SMILES: [Fe]123([n]4c5=C(c6n3c(cc6)C(=c3[n]2c(cc3)C(=c2n1c(=C(c4cc5)c1ccccc1)cc2)c1ccccc1)c1ccccc1)c1ccccc1)([n]1ccn(c1)C)C#N.n1(C)ccnc1.C(Cl)(Cl)Cl
• 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: 20.7612 ± 0.0003 Å
• b: 9.7535 ± 0.0001 Å
• c: 26.5363 ± 0.0004 Å
• α: 90°
• β: 121.109 ± 0.001°
• γ: 90°
• Cell volume: 4600.67 ± 0.12 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: 0.0765
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No