Information card for entry 7128695

Structure parameters

• Formula: C22 H36 B9 N O
• Calculated formula: C22 H36 B9 N O
• SMILES: [NH]1([B]234[C]56(c7ccccc7)[C]78(c9ccccc9)[BH]9%106[BH]625[BH]254[BH]4%113[BH]3%125[BH]79([BH]%10623)[BH]84%12[H]%11)CCCCC1.O=C(C)C
• 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: 34.119 ± 0.008 Å
• b: 6.9698 ± 0.0017 Å
• c: 23.025 ± 0.006 Å
• α: 90°
• β: 107.554 ± 0.004°
• γ: 90°
• Cell volume: 5220 ± 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: 0.1053
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.2067
• Weighted residual factors for all reflections included in the refinement: 0.236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No