Information card for entry 4031952

Structure parameters

• Formula: C63 H48 F10 O2
• Calculated formula: C63 H48 F10 O2
• Title of publication: Octazethrene and Its Isomer with Different Diradical Characters and Chemical Reactivity: The Role of the Bridge Structure.
• Authors of publication: Hu, Pan; Lee, Sangsu; Park, Kyu Hyung; Das, Soumyajit; Herng, Tun Seng; Gonçalves, Théo P; Huang, Kuo-Wei; Ding, Jun; Kim, Dongho; Wu, Jishan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 7
• Pages of publication: 2911 - 2919
• a: 9.2006 ± 0.0004 Å
• b: 10.9573 ± 0.0006 Å
• c: 13.7554 ± 0.0006 Å
• α: 95.316 ± 0.002°
• β: 99.204 ± 0.001°
• γ: 114.807 ± 0.001°
• Cell volume: 1222.66 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0635
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No