Information card for entry 7059048

Structure parameters

• Formula: C66 H86 Cl2 K2 N20 O12
• Calculated formula: C66 H86 Cl2 K2 N20 O12
• 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
• a: 9.8535 ± 0.0003 Å
• b: 15.7516 ± 0.0007 Å
• c: 24.2437 ± 0.0011 Å
• α: 102.29 ± 0.004°
• β: 99.291 ± 0.003°
• γ: 95.73 ± 0.003°
• Cell volume: 3593 ± 0.3 ų
• Cell temperature: 112 ± 2 K
• Ambient diffraction temperature: 112 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1626
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No