Information card for entry 7132783

Structure parameters

• Chemical name: axially-phenyl-substituted azabora[6]helicene
• Formula: C34 H22 B Cl2 N5
• Calculated formula: C34 H22 B Cl2 N5
• SMILES: ClCCl.[n]12c3N=C4N(c5cccc6c5c4ccc6)[B]2(N2C(=Nc1ccc3)c1c3c2cccc3ccc1)c1ccccc1
• Title of publication: One-pot synthesis of azabora[6]helicene by a Schiff base forming reaction.
• Authors of publication: Kage, Yuto; Jiang, Yuchuan; Minakuchi, Namiki; Mori, Shigeki; Shimizu, Soji
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 26
• Pages of publication: 3543 - 3546
• a: 9.3419 ± 0.0004 Å
• b: 10.0645 ± 0.0005 Å
• c: 14.7904 ± 0.0006 Å
• α: 91.141 ± 0.004°
• β: 105.751 ± 0.004°
• γ: 90.019 ± 0.004°
• Cell volume: 1338.11 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No