Information card for entry 4310450

Structure parameters

• Common name: [FeOMTPP(4-CNPy)2]ClO4
• Chemical name: bis{4-cyanopyridine}octamethyltetraphenylporphinato Iron(III) perchlorate
• Formula: C65 H53 Cl4 Fe N8 O4
• Calculated formula: C65 H53 Cl4 Fe N8 O4
• Title of publication: Structural, NMR, and EPR Studies of S=1/2 and S=3/2 Fe(III) Bis(4-Cyanopyridine) Complexes of Dodecasubstituted Porphyrins
• Authors of publication: Liliya A. Yatsunyk; F. Ann Walker
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 757 - 777
• a: 14.7529 ± 0.0016 Å
• b: 23.115 ± 0.003 Å
• c: 17.358 ± 0.0019 Å
• α: 90°
• β: 98.505 ± 0.003°
• γ: 90°
• Cell volume: 5854.2 ± 1.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• 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: 0.1142
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No