Information card for entry 1543435

Structure parameters

• Chemical name: diketone
• Formula: C22 H12 O2
• Calculated formula: C22 H12 O2
• SMILES: O=C1c2ccccc2c2c1cc1c(c2)C(=O)c2c(C=C1)cccc2
• 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: 13.9587 ± 0.0012 Å
• b: 3.8076 ± 0.0003 Å
• c: 14.2557 ± 0.0012 Å
• α: 90°
• β: 111.997 ± 0.003°
• γ: 90°
• Cell volume: 702.52 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No