Information card for entry 4084509

Structure parameters

• Formula: C48 H62 N4
• Calculated formula: C48 H62 N4
• SMILES: c1(c(cccc1)C#CC(=N\c1c(cccc1C(C)C)C(C)C)/NC1CCCCC1)C#CC(=N\c1c(cccc1C(C)C)C(C)C)/NC1CCCCC1
• Title of publication: Rare-Earth-Metal-Catalyzed Addition of Terminal Monoalkynes and Dialkynes with Aryl-Substituted Symmetrical or Unsymmetrical Carbodiimides
• Authors of publication: Zhang, Fangjun; Zhang, Jie; Zhang, Yin; Hong, Jianquan; Zhou, Xigeng
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 21
• Pages of publication: 6186
• a: 9.1528 ± 0.0011 Å
• b: 15.3792 ± 0.0019 Å
• c: 19.224 ± 0.003 Å
• α: 109.882 ± 0.003°
• β: 91.679 ± 0.003°
• γ: 105.604 ± 0.002°
• Cell volume: 2429.1 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1411
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.2127
• Weighted residual factors for all reflections included in the refinement: 0.2313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No