Information card for entry 4334302

Structure parameters

• Formula: C32 H16 Fe N8
• Calculated formula: C32 H16 Fe N8
• SMILES: [Fe]123[n]4c5=Nc6c7c(c(n26)N=c2c6c(c([n]12)N=c1c2c(c(=Nc4c4c5cccc4)n31)cccc2)cccc6)cccc7
• Title of publication: Synthesis, Structural and Magnetic Properties of Ternary Complexes of (Me4P+).{[Fe(I)Pc(-2)]-}.Triptycene and (Me4P+).{[Fe(I)Pc(-2)]-}.(N,N,N',N'-Tetrabenzyl-p-phenylenediamine)0.5 with Iron(I) Phthalocyanine Anions
• Authors of publication: Dmitri V. Konarev; Manabu Ishikawa; Salavat S. Khasanov; Akihiro Otsuka; Hideki Yamochi; Gunzi Saito; Rimma N. Lyubovskaya
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 3851 - 3859
• a: 14.602 ± 0.002 Å
• b: 4.7862 ± 0.0007 Å
• c: 19.412 ± 0.003 Å
• α: 90°
• β: 120.86 ± 0.001°
• γ: 90°
• Cell volume: 1164.6 ± 0.3 ų
• Cell temperature: 301 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 4
• 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: 0.0799
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No