Information card for entry 4311216

Structure parameters

• Common name: [Fe(III)OMTPP(t-BuNC)2]ClO4
• Chemical name: bis{tert-butylisocyanide}octamethyltetraphenylporphyrinato Iron(III) perchloride
• Formula: C80 H99 Cl3 Fe N6 O4
• Calculated formula: C80 H99 Cl3 Fe N6 O4
• Title of publication: NMR and EPR Spectroscopic and Structural Studies of Low-Spin, (dxz,dyz)4(dxy)1 Ground State Fe(III) Bis-tert-Butylisocyanide 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: 4341 - 4352
• a: 29.311 ± 0.004 Å
• b: 17.068 ± 0.002 Å
• c: 14.0209 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7014.4 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1413
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.2041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No