Information card for entry 1566775

Structure parameters

• Formula: C30 H38 B2 N2 O4
• Calculated formula: C30 H38 B2 N2 O4
• SMILES: O1C(C(OB1N1[C@H]([C@H]2N(C=Cc3c2cccc3)B2OC(C(O2)(C)C)(C)C)c2ccccc2C=C1)(C)C)(C)C.O1C(C(OB1N1[C@@H]([C@@H]2N(C=Cc3c2cccc3)B2OC(C(O2)(C)C)(C)C)c2ccccc2C=C1)(C)C)(C)C
• Title of publication: Photoinduced metal-free borylation of aryl halides catalysed by an in situ formed donor–acceptor complex
• Authors of publication: Li, Manhong; Liu, Siqi; Bao, Haoshi; Li, Qini; Deng, Yi-Hui; Sun, Tian-Yu; Wang, Leifeng
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 15.0763 ± 0.0003 Å
• b: 9.9694 ± 0.0002 Å
• c: 19.4363 ± 0.0004 Å
• α: 90°
• β: 103.775 ± 0.002°
• γ: 90°
• Cell volume: 2837.29 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0616
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No