Information card for entry 7020459

Structure parameters

• Formula: C530 H423.5 Cl17.5 Fe6 N64 Na8 O48
• Calculated formula: C529.998 H423.458 Cl17.3072 Fe6 N64 Na8 O48
• Title of publication: Ionic compound containing iron phthalocyanine (Fe(I)Pc)(-) anions and (C(70)(-))(2) dimers. Optical and magnetic properties of (Fe(I)Pc)(-) in the solid state.
• Authors of publication: Konarev, Dmitri V.; Kuzmin, Alexey V.; Simonov, Sergey V.; Khasanov, Salavat S.; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 45
• Pages of publication: 13841 - 13847
• a: 23.4456 ± 0.0005 Å
• b: 38.8603 ± 0.0006 Å
• c: 25.4496 ± 0.0005 Å
• α: 90°
• β: 109.079 ± 0.002°
• γ: 90°
• Cell volume: 21913.5 ± 0.8 ų
• Cell temperature: 130 ± 1 K
• Ambient diffraction temperature: 130 ± 1 K
• Number of distinct elements: 7
• 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: 0.0583
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No