Information card for entry 4118985

Structure parameters

• Formula: C35 H53 B F2 N2
• Calculated formula: C35 H53 B F2 N2
• SMILES: [B]1([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)(F)F
• 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: 8.334 ± 0.004 Å
• b: 16.431 ± 0.007 Å
• c: 23.614 ± 0.01 Å
• α: 90°
• β: 98.9292 ± 0.0015°
• γ: 90°
• Cell volume: 3194 ± 2 ų
• Cell temperature: 103.15 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• 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: 0.071
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No