Information card for entry 7126524

Structure parameters

• Formula: C86 H100 B2 N8
• Calculated formula: C86 H100 B2 N8
• SMILES: N1(B(N(C2=C1c1cccc3cccc2c13)c1c(cccc1C(C)C)C(C)C)N1C=CC(N(C)C)(C=C1)C1(N(C)C)C=CN(B2N(c3c(cccc3C(C)C)C(C)C)C3=C(N2c2c(cccc2C(C)C)C(C)C)c2c4c3cccc4ccc2)C=C1)c1c(cccc1C(C)C)C(C)C
• Title of publication: Storage and release of two electrons from an electron-rich carbon-carbon bond: boron mediated reversible coupling of DMAP and 9-azajulolidine.
• Authors of publication: Cui, Yunshu; Xiang, Libo; Wang, Junyi; Li, Chunlei; Hao, Wei; Ye, Qing
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 50
• Pages of publication: 6794 - 6797
• a: 17.282 ± 0.002 Å
• b: 30.185 ± 0.004 Å
• c: 18.933 ± 0.002 Å
• α: 90°
• β: 111.157 ± 0.003°
• γ: 90°
• Cell volume: 9210.8 ± 1.9 ų
• Cell temperature: 99.92 K
• Ambient diffraction temperature: 99.92 K
• Number of distinct elements: 4
• 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: 0.1351
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1981
• Weighted residual factors for all reflections included in the refinement: 0.2251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No