Information card for entry 7126523

Structure parameters

• Formula: C48 H70 B Br Li N2 O6
• Calculated formula: C48 H70 B Br Li N2 O6
• SMILES: BrB1N(c2c(cccc2C(C)C)C(C)C)C2=C(N1c1c(cccc1C(C)C)C(C)C)c1c3c(ccc1)cccc23.[O]1(CC[O](C)[Li]231([O](C)CC[O]2C)[O](C)CC[O]3C)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: 12.9156 ± 0.0007 Å
• b: 19.1434 ± 0.0011 Å
• c: 19.379 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4791.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 0.746
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No