Information card for entry 7128697

Structure parameters

• Formula: C18 H28 B9 N O
• Calculated formula: C18 H28 B9 N O
• SMILES: O1CC[NH](CC1)[B]123[C]45(c6ccccc6)[C]67(c8ccccc8)[BH]894[BH]4%10%11[BH]%122([BH]2%131[BH]16([BH]79%10[BH]%11%1221)[H]%13)[BH]3584
• Title of publication: Photoredox B-H functionalization to selective B-N(sp³) coupling of nido-carborane with primary and secondary amines.
• Authors of publication: Huang, Ronghui; Zhao, Weijia; Xu, Shengwen; Xu, Jingkai; Li, Chunxiao; Lu, Changsheng; Yan, Hong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 69
• Pages of publication: 8580 - 8583
• a: 39.638 ± 0.012 Å
• b: 6.973 ± 0.002 Å
• c: 16.345 ± 0.005 Å
• α: 90°
• β: 107.786 ± 0.005°
• γ: 90°
• Cell volume: 4302 ± 2 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1039
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No