Information card for entry 4102470

Structure parameters

• Formula: C58 H20 Cl4 F20 N6 Ni2 O2
• Calculated formula: C58 H20 Cl4 F20 N6 Ni2 O2
• Title of publication: A Stable Non-Kekulé Singlet Biradicaloid from meso-Free 5,10,20,25-Tetrakis(Pentafluorophenyl)-Substituted [26]Hexaphyrin(1.1.1.1.1.1)
• Authors of publication: Taro Koide; Ko Furukawa; Hiroshi Shinokubo; Jae-Yoon Shin; Kil Suk Kim; Dongho Kim; Atsuhiro Osuka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 7246 - 7247
• a: 12.107 ± 0.005 Å
• b: 12.881 ± 0.005 Å
• c: 18.51 ± 0.005 Å
• α: 102.521 ± 0.005°
• β: 103.388 ± 0.005°
• γ: 103.748 ± 0.005°
• Cell volume: 2612.4 ± 1.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1102
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1763
• Weighted residual factors for all reflections included in the refinement: 0.2034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No