Information card for entry 4121253

Structure parameters

• Formula: C76 H80 Si2
• Calculated formula: C76 H80 Si2
• Title of publication: Dibenzoheptazethrene Isomers with Different Biradical Characters: An Exercise of Clar's Aromatic Sextet Rule in Singlet Biradicaloids
• Authors of publication: Zhe Sun; Sangsu Lee; Kyu Hyung Park; Xiaojian Zhu; Wenhua Zhang; Bin Zheng; Pan Hu; Zebing Zeng; Soumyajit Das; Yuan Li; Chunyan Chi; Run-Wei Li; Kuo-Wei Huang; Jun Ding; Dongho Kim; Jishan Wu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 18229 - 18236
• a: 13.9671 ± 0.0012 Å
• b: 14.3263 ± 0.0013 Å
• c: 15.9903 ± 0.0015 Å
• α: 102.783 ± 0.007°
• β: 107.815 ± 0.006°
• γ: 90.531 ± 0.006°
• Cell volume: 2960.5 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2226
• Residual factor for significantly intense reflections: 0.1472
• Weighted residual factors for significantly intense reflections: 0.3233
• Weighted residual factors for all reflections included in the refinement: 0.3807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No