Information card for entry 4102009

Structure parameters

• Formula: C92 H24 F46 N8 O5
• Calculated formula: C92 H24 F46 N8 O5
• Title of publication: Protonated [4n]π and [4n+2]π Octaphyrins Choose Their Möbius/Hückel Aromatic Topology
• Authors of publication: Jong Min Lim; Jae-Yoon Shin; Yasuo Tanaka; Shohei Saito; Atsuhiro Osuka; Dongho Kim
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 3105 - 3114
• a: 34.518 ± 0.005 Å
• b: 25.907 ± 0.004 Å
• c: 15.38 ± 0.002 Å
• α: 90°
• β: 108.491 ± 0.003°
• γ: 90°
• Cell volume: 13044 ± 3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1243
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1916
• Weighted residual factors for all reflections included in the refinement: 0.2108
• Goodness-of-fit parameter for all reflections included in the refinement: 0.861
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No