Information card for entry 7128945

Structure parameters

• Formula: C12 H13 B2 N
• Calculated formula: C12 H13 B2 N
• SMILES: [n+]12C3(c4ccccc4c1cccc2)[BH2]1[BH2]3[H]1
• Title of publication: Formation of an air-stable diborane <i>via</i> a stepwise BH₃ addition of pyrido[1,2-<i>a</i>]isoindole with H₂ evolution.
• Authors of publication: Dong, Jiaqi; Zhang, Lutao; Tan, Dehui; Wu, Jianfeng; Wang, Nan; Mellerup, Soren K.; Wang, Suning; Yang, Deng-Tao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 77
• Pages of publication: 9882 - 9885
• a: 6.995 ± 0.005 Å
• b: 8.942 ± 0.006 Å
• c: 9.23 ± 0.006 Å
• α: 69.122 ± 0.005°
• β: 89.652 ± 0.006°
• γ: 83.064 ± 0.006°
• Cell volume: 535.1 ± 0.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 179.98 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0964
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No