Information card for entry 7119052

Structure parameters

• Formula: C124 H90 F40 N12
• Calculated formula: C124 H90 F40 N12
• Title of publication: Multifaceted [36]octaphyrin(1.1.1.1.1.1.1.1): deprotonation-induced switching among nonaromatic, Mobius aromatic, and Huckel antiaromatic species
• Authors of publication: Won-Young Cha; Takanori Soya; Takayuki Tanaka; Hirotaka Mori; Yongseok Hong; Sangsu Lee; Kyu Hyung Park; Atsuhiro Osuka; Dongho Kim
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 6076
• a: 16.634 ± 0.002 Å
• b: 18.391 ± 0.003 Å
• c: 18.849 ± 0.003 Å
• α: 88.309 ± 0.013°
• β: 76.986 ± 0.006°
• γ: 82.645 ± 0.011°
• Cell volume: 5571.9 ± 1.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No