Information card for entry 1543757

Structure parameters

• Chemical name: 3Ni
• Formula: C84.5 H83 N5 Ni O
• Calculated formula: C84.5 H83 N5 Ni O
• Title of publication: Highly planar diarylamine-fused porphyrins and their remarkably stable radical cations.
• Authors of publication: Fukui, Norihito; Cha, Wonhee; Shimizu, Daiki; Oh, Juwon; Furukawa, Ko; Yorimitsu, Hideki; Kim, Dongho; Osuka, Atsuhiro
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 189 - 199
• a: 21.181 ± 0.007 Å
• b: 10.751 ± 0.004 Å
• c: 29.482 ± 0.01 Å
• α: 90°
• β: 100.128 ± 0.009°
• γ: 90°
• Cell volume: 6609 ± 4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• 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: 0.0838
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1913
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No