Information card for entry 1555020

Structure parameters

• Chemical name: 5,6,15,16-Tetrahydro-5,16-epoxyhexacene
• Formula: C26 H18 O
• Calculated formula: C26 H18 O
• SMILES: c1cccc2cc3cc4CC5=C([C@H]6c7c([C@@H]5O6)cccc7)Cc4cc3cc12
• Title of publication: New synthetic approaches for hexacene and its application in thin-film transistors
• Authors of publication: Han, Jian; Liu, Xinbang; Li, Yu; Lou, Zihao; Yi, Mingdong; Kong, Huihui; Luo, Jun
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 16
• Pages of publication: 2839
• a: 42.263 ± 0.003 Å
• b: 7.4986 ± 0.0007 Å
• c: 12.0012 ± 0.001 Å
• α: 90°
• β: 93.813 ± 0.003°
• γ: 90°
• Cell volume: 3794.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No