Information card for entry 4118987

Structure parameters

• Formula: C76 H110 B2 F2 N4 O2
• Calculated formula: C76 H110 B2 F2 N4 O2
• SMILES: [B]1(F)([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)Oc1ccc(O[B]2(F)[N](=C(C=C(N2c2c(cccc2C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c2c(cccc2C(C)C)C(C)C)cc1
• Title of publication: Synthesis and Characterization of B-Heterocyclic π-Radical and Its Reactivity as a Boryl Radical
• Authors of publication: Yoshitaka Aramaki; Hideki Omiya; Makoto Yamashita; Koji Nakabayashi; Shin-ichi Ohkoshi; Kyoko Nozaki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 19989 - 19992
• a: 16.741 ± 0.004 Å
• b: 9.664 ± 0.002 Å
• c: 22.416 ± 0.005 Å
• α: 90°
• β: 104.58 ± 0.007°
• γ: 90°
• Cell volume: 3509.8 ± 1.4 ų
• Cell temperature: 93.15 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0983
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No