Information card for entry 4133200

Structure parameters

• Formula: C56 H46
• Calculated formula: C56 H46
• SMILES: Cc1cc(c([C@H]2c3c(c4c5c6c([C@H](c7c(cc(C)cc7C)C)c7c6c(ccc7)C)c6c(c5ccc4c4c3cccc4)cccc6)c3c2cccc3C)c(c1)C)C.Cc1cc(c([C@@H]2c3c(c4c5c6c([C@@H](c7c(cc(C)cc7C)C)c7c6c(ccc7)C)c6c(c5ccc4c4c3cccc4)cccc6)c3c2cccc3C)c(c1)C)C
• Title of publication: 5,14-Diaryldiindeno[2,1- f:1',2' -j]picene: A New Stable [7]Helicene with a Partial Biradical Character.
• Authors of publication: Hsieh, Ya-Chu; Wu, Cheng-Feng; Chen, Yi-Ting; Fang, Chia-Te; Wang, Chi-Shin; Li, Chia-Hsin; Chen, Liang-Yu; Cheng, Mu-Jeng; Chueh, Chu-Chen; Chou, Pi-Tai; Wu, Yao-Ting
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 43
• Pages of publication: 14357 - 14366
• a: 14.0798 ± 0.0005 Å
• b: 10.3541 ± 0.0004 Å
• c: 26.2464 ± 0.001 Å
• α: 90°
• β: 91.818 ± 0.002°
• γ: 90°
• Cell volume: 3824.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• 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: 0.0626
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No