Information card for entry 4311217

Structure parameters

• Common name: [Fe(III)OMTPP(t-BuNC)2]ClO4
• Chemical name: bis{tert-butylisocyanide}octamethyltetraphenylporphyrinato Iron(III) perchloride
• Formula: C63 H64 Cl3 Fe N6 O4
• Calculated formula: C63 H64 Cl3 Fe N6 O4
• SMILES: c1(c(c2=C(c3[n]4[Fe]56(n2c1=C(c1c(c(c(=C(c2c(c(c(C(=c4c(c3C)C)c3ccccc3)n62)C)C)c2ccccc2)[n]51)C)C)c1ccccc1)(C#[N]C(C)(C)C)C#[N]C(C)(C)C)c1ccccc1)C)C.[O-]Cl(=O)(=O)=O.ClCCl
• 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: 12.302 ± 0.006 Å
• b: 17.698 ± 0.008 Å
• c: 14.257 ± 0.007 Å
• α: 90°
• β: 114.873 ± 0.005°
• γ: 90°
• Cell volume: 2816 ± 2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1206
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No