Information card for entry 1571739

Structure parameters

• Formula: C20 H26 B10 N2 O2
• Calculated formula: C20 H26 B10 N2 O2
• SMILES: O(c1ccc2n(ccc2c1)[B]1234[BH]567[CH]89%10[BH]%11%12%13[CH]%14%15%16[BH]%171([BH]12%14[BH]468[BH]9%12%161)[B]135(n2ccc3c2ccc(OC)c3)[BH]%11%15%17[BH]7%10%131)C
• Title of publication: A Pd-catalyzed route to carborane-fused boron heterocycles.
• Authors of publication: Zhu, Mengjie; Wang, Puzhao; Wu, Zhengqiu; Zhong, Yangfa; Su, Laiman; Xin, Yuquan; Spokoyny, Alexander M.; Zou, Chao; Mu, Xin
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 27
• Pages of publication: 10392 - 10401
• a: 11.0742 ± 0.0006 Å
• b: 8.9131 ± 0.0005 Å
• c: 11.9898 ± 0.0007 Å
• α: 90°
• β: 97.772 ± 0.002°
• γ: 90°
• Cell volume: 1172.59 ± 0.11 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No