Information card for entry 4030084

Structure parameters

• Formula: C54 H71 Li3 N6 O3
• Calculated formula: C54 H71 Li3 N6 O3
• SMILES: [O]1(CCCC1)[Li]1234[N]([NH]1c1ccccc1)(c1ccccc1)[Li]1([O]5CCCC5)[N]2([NH]3c2ccccc2)(c2ccccc2)[Li]2([O]3CCCC3)[N]4(N12c1ccccc1)c1ccccc1.CCCCCC
• Title of publication: Mechanistic Insights into N-N Bond Cleavage in Catalytic Guanylation Reactions between 1,2-Diarylhydrazines and Carbodiimides.
• Authors of publication: Xu, Ling; Wang, Yu-Chen; Ma, Wangyang; Zhang, Wen-Xiong; Xi, Zhenfeng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 24
• Pages of publication: 12004 - 12009
• a: 13.6356 ± 0.0006 Å
• b: 13.6874 ± 0.0004 Å
• c: 14.4188 ± 0.0004 Å
• α: 90.008 ± 0.003°
• β: 109.937 ± 0.003°
• γ: 92.581 ± 0.003°
• Cell volume: 2526.87 ± 0.16 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No