Information card for entry 1543436

Structure parameters

• Formula: C42 H37 N
• Calculated formula: C42 H37 N
• Title of publication: Benzo[4,5]cyclohepta[1,2-b]fluorene: an isomeric motif for pentacene containing linearly fused five-, six- and seven-membered rings
• Authors of publication: Yang, Xuejin; Shi, Xueliang; Aratani, Naoki; Gonçalves, Théo P.; Huang, Kuo-Wei; Yamada, Hiroko; Chi, Chunyan; Miao, Qian
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 6176
• a: 20.925 ± 0.002 Å
• b: 8.4456 ± 0.001 Å
• c: 34.677 ± 0.004 Å
• α: 90°
• β: 91.177 ± 0.003°
• γ: 90°
• Cell volume: 6127 ± 1.2 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.1248
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1536
• Weighted residual factors for all reflections included in the refinement: 0.1851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No