Information card for entry 4084506

Structure parameters

• Formula: C32 H40 B Gd N6 O
• Calculated formula: C32 H40 B Gd N6 O
• SMILES: [Gd]123456([n]7n([BH](n8[n]1c(cc8C)C)n1[n]2c(cc1C)C)c(cc7C)C)([O]1CCCC1)([cH]1[cH]3[cH]4[cH]5[cH]61)C#Cc1ccccc1
• 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: 9.8964 ± 0.0015 Å
• b: 16.542 ± 0.003 Å
• c: 19.786 ± 0.003 Å
• α: 90°
• β: 96.104 ± 0.002°
• γ: 90°
• Cell volume: 3220.7 ± 0.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No