Information card for entry 1573689

Structure parameters

• Formula: C30 H29 B N2 O3
• Calculated formula: C30 H29 B N2 O3
• SMILES: O(C(=O)C1(N(c2ccc(OC)cc2)C(=[NH][B]1(c1ccccc1)c1ccccc1)C)c1ccccc1)C
• Title of publication: Photocatalytic [3 + 2]-annulation <i>via</i> sodium tetraarylborate: a fundamental approach for synthesizing 1,4,2-diazaborole analogs.
• Authors of publication: Qin, Hao-Ni; Jiang, Hao-Wen; Zhao, Yi; Qurban, Saira; Wang, Ke-Chun; Xu, Peng-Fei
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 2837 - 2842
• a: 11.04999 ± 0.00019 Å
• b: 23.491 ± 0.0006 Å
• c: 22.4123 ± 0.0004 Å
• α: 90°
• β: 100.772 ± 0.0017°
• γ: 90°
• Cell volume: 5715.2 ± 0.2 ų
• Cell temperature: 286 ± 3 K
• Ambient diffraction temperature: 286 ± 3 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: 0.0651
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No