Information card for entry 4030085

Structure parameters

• Formula: C46 H66 Li2 N8 O2
• Calculated formula: C46 H66 Li2 N8 O2
• SMILES: [O]1(CCCC1)[Li]12[N](N(C(=[N]1C(C)C)NC(C)C)c1ccccc1)(c1ccccc1)[Li]1([O]3CCCC3)[N]2(N(C(=[N]1C(C)C)NC(C)C)c1ccccc1)c1ccccc1
• 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: 26.0414 ± 0.0014 Å
• b: 12.2934 ± 0.0006 Å
• c: 18.2926 ± 0.0009 Å
• α: 90°
• β: 128.911 ± 0.005°
• γ: 90°
• Cell volume: 4556.8 ± 0.5 ų
• Cell temperature: 100.02 ± 0.15 K
• Ambient diffraction temperature: 100.02 ± 0.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No