Information card for entry 4131455

Structure parameters

• Formula: C41 H42 B
• Calculated formula: C41 H42 B
• SMILES: c12c3[C]4c5c6B1c1c7cc(cc1C(c6ccc5C(c1c4c(C(c3ccc2C7(C)C)(C)C)ccc1)(C)C)(C)C)CCCC
• Title of publication: Boron-Stabilized Planar Neutral π-Radicals with Well-Balanced Ambipolar Charge-Transport Properties.
• Authors of publication: Kushida, Tomokatsu; Shirai, Shusuke; Ando, Naoki; Okamoto, Toshihiro; Ishii, Hiroyuki; Matsui, Hiroyuki; Yamagishi, Masakazu; Uemura, Takafumi; Tsurumi, Junto; Watanabe, Shun; Takeya, Jun; Yamaguchi, Shigehiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 41
• Pages of publication: 14336 - 14339
• a: 11.905 ± 0.003 Å
• b: 9.727 ± 0.002 Å
• c: 26.288 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3044.1 ± 1.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1056
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No