Information card for entry 7059049

Structure parameters

• Formula: C92 H104 Cl6 Fe2 K2 N20 O16
• Calculated formula: C74 H92 Fe2 K2 N20 O16
• Title of publication: Molecular structure, optical and magnetic properties of free-base tetrapyrazinoporphyrazine in various reduction states
• Authors of publication: Konarev, Dmitri V.; Faraonov, Maxim A.; Kuz`min, Alexey V.; Osipov, Nikita G.; Khasanov, Salavat S.; Otsuka, Akihiro; Yamochi, Hideki; Kitagawa, Hiroshi; Lyubovskaya, Rimma N.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 48
• Pages of publication: 19214 - 19222
• a: 13.2775 ± 0.0003 Å
• b: 18.5439 ± 0.0005 Å
• c: 23.0154 ± 0.0005 Å
• α: 108.314 ± 0.002°
• β: 94.677 ± 0.002°
• γ: 110.394 ± 0.002°
• Cell volume: 4925 ± 0.2 ų
• Cell temperature: 115 ± 6 K
• Ambient diffraction temperature: 115 ± 6 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No