Information card for entry 4033461

Structure parameters

• Formula: C64 H66 Cl2 K N10 O6
• Calculated formula: C64 H66 Cl2 K N10 O6
• Title of publication: Solid State Structure, and Optical and Magnetic Properties, of Free Base Tetra(4-pyridyl)porphyrin {H₂T(4-Py)P}^•- Radical Anions.
• Authors of publication: Konarev, Dmitri V.; Kuzmin, Aleksey V.; Khasanov, Salavat S.; Shestakov, Alexander F.; Yudanova, Evgeniya I.; Otsuka, Akihiro; Yamochi, Hideki; Kitagawa, Hiroshi; Lyubovskaya, Rimma N.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 4
• Pages of publication: 1861 - 1866
• a: 13.2276 ± 0.0005 Å
• b: 13.663 ± 0.0005 Å
• c: 19.1637 ± 0.0007 Å
• α: 104.17 ± 0.003°
• β: 98.467 ± 0.003°
• γ: 113.339 ± 0.004°
• Cell volume: 2965 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.095
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No