Information card for entry 4131454

Structure parameters

• Formula: C37 H34 B
• Calculated formula: C37 H34 B
• SMILES: c12B3c4c5cccc4C(c2ccc2c1[C]1c4c(C(c6c1c3c(C5(C)C)cc6)(C)C)cccc4C2(C)C)(C)C
• 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: 11.072 ± 0.003 Å
• b: 10.956 ± 0.003 Å
• c: 11.177 ± 0.003 Å
• α: 90°
• β: 94.804 ± 0.008°
• γ: 90°
• Cell volume: 1351.1 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 0.815
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No