Information card for entry 4038828

Structure parameters

• Formula: C28 H39 N3
• Calculated formula: C28 H39 N3
• SMILES: N1(N=N(c2c(cccc2C(C)C)C(C)C)=C(C1=C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Synthesis of Mesoionic N-Heterocyclic Olefins and Catalytic Application for Hydroboration Reactions.
• Authors of publication: Zhang, Zengyu; Huang, Shiqing; Huang, Linwei; Xu, Xingyu; Zhao, Hongyan; Yan, Xiaoyu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 19
• Pages of publication: 12036 - 12043
• a: 8.9279 ± 0.001 Å
• b: 12.3384 ± 0.0013 Å
• c: 13.3669 ± 0.0014 Å
• α: 66.588 ± 0.003°
• β: 81.982 ± 0.003°
• γ: 72.54 ± 0.003°
• Cell volume: 1288.6 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1121
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No