Information card for entry 7126525

Structure parameters

• Formula: C46 H56 B Br Cl6 N4
• Calculated formula: C46 H56 B Br Cl6 N4
• SMILES: [Br-].N1(B(N(C2=C1c1c3c(ccc1)cccc23)c1c(cccc1C(C)C)C(C)C)[n+]1ccc(N(C)C)cc1)c1c(cccc1C(C)C)C(C)C.ClCCl.ClCCl.ClCCl
• 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: 11.7554 ± 0.0014 Å
• b: 13.4782 ± 0.0016 Å
• c: 16.2117 ± 0.0019 Å
• α: 80.556 ± 0.004°
• β: 77.491 ± 0.004°
• γ: 79.442 ± 0.004°
• Cell volume: 2444.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No