Information card for entry 4129985

Structure parameters

• Formula: C55 H54 O
• Calculated formula: C55 H54 O
• SMILES: O(c1ccc2cccc3c(c4cc5c6ccccc6c(c5cc4c1c23)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)CCCCCC.c1(ccccc1)C
• Title of publication: Toward Tetraradicaloid: The Effect of Fusion Mode on Radical Character and Chemical Reactivity.
• Authors of publication: Hu, Pan; Lee, Sangsu; Herng, Tun Seng; Aratani, Naoki; Gonçalves, Théo P; Qi, Qingbiao; Shi, Xueliang; Yamada, Hiroko; Huang, Kuo-Wei; Ding, Jun; Kim, Dongho; Wu, Jishan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 3
• Pages of publication: 1065 - 1077
• a: 14.9865 ± 0.0005 Å
• b: 7.9786 ± 0.0003 Å
• c: 34.6321 ± 0.0012 Å
• α: 90°
• β: 101.364 ± 0.002°
• γ: 90°
• Cell volume: 4059.8 ± 0.2 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: 0.067
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No