Information card for entry 7126526

Structure parameters

• Formula: C94 H108 B2 N8
• Calculated formula: C94 H108 B2 N8
• SMILES: c1cc2cccc3c2c(c1)C1=C3N(B(N1c1c(cccc1C(C)C)C(C)C)N1C=C2CCCN3CCCC(=C23)[C@@H]1[C@@H]1N(B2N(c3c(cccc3C(C)C)C(C)C)C3=C(N2c2c(cccc2C(C)C)C(C)C)c2c4c3cccc4ccc2)C=C2CCCN3CCCC1=C23)c1c(cccc1C(C)C)C(C)C.c1cc2cccc3c2c(c1)C1=C3N(B(N1c1c(cccc1C(C)C)C(C)C)N1C=C2CCCN3CCCC(=C23)[C@H]1[C@H]1N(B2N(c3c(cccc3C(C)C)C(C)C)C3=C(N2c2c(cccc2C(C)C)C(C)C)c2c4c3cccc4ccc2)C=C2CCCN3CCCC1=C23)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: 16.5767 ± 0.0016 Å
• b: 22.881 ± 0.002 Å
• c: 24.197 ± 0.002 Å
• α: 78.233 ± 0.003°
• β: 71.81 ± 0.003°
• γ: 85.539 ± 0.003°
• Cell volume: 8534.9 ± 1.3 ų
• Cell temperature: 100.03 K
• Ambient diffraction temperature: 100.03 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: 0.0974
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No