Information card for entry 4031950

Structure parameters

• Formula: C25 H18 O
• Calculated formula: C25 H18 O
• 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: 11.2442 ± 0.0006 Å
• b: 12.6155 ± 0.0007 Å
• c: 11.9818 ± 0.0007 Å
• α: 90°
• β: 92.599 ± 0.003°
• γ: 90°
• Cell volume: 1697.88 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0463
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No