Information card for entry 7714630

Structure parameters

• Formula: C68 H51 B2 N
• Calculated formula: C68 H51 B2 N
• SMILES: B1(C(=C(C(=C2N1B1[C@@](c3c2cccc3)(C(=C([C@H]1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.c1ccccc1.B1(C(=C(C(=C2N1B1[C@](c3c2cccc3)(C(=C([C@@H]1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.c1ccccc1
• Title of publication: Synthesis, reduction and C-H activation chemistry of azaborinines with redox-active organoboryl substituents.
• Authors of publication: Lamprecht, Anna; Arrowsmith, Merle; Dietz, Maximilian; Fuchs, Sonja; Rempel, Anna; Härterich, Marcel; Braunschweig, Holger
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 1004 - 1013
• a: 13.6357 ± 0.0002 Å
• b: 15.1081 ± 0.0002 Å
• c: 25.2435 ± 0.0003 Å
• α: 90°
• β: 103.845 ± 0.001°
• γ: 90°
• Cell volume: 5049.31 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No