Information card for entry 4516870

Structure parameters

• Formula: C35 H41 Al Br N2 P
• Calculated formula: C35 H41 Al Br N2 P
• SMILES: P1(=[N]([Al](N=C1c1ccc(Br)cc1)(CC)CC)c1c(cccc1C(C)C)C(C)C)(c1ccccc1)c1ccccc1
• Title of publication: N-Geminal P/Al Lewis Pair-Alkyne Dipolar Cycloaddition to the Zwitterionic C₂PNAl-Heterocyclopentene.
• Authors of publication: Ding, Shuang; Li, Jiancheng; Liu, Rui; Fu, Gang; Zhu, Hongping; Liu, Weiping; Ye, Qingsong
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 2405 - 2414
• a: 12.8768 ± 0.0004 Å
• b: 15.7414 ± 0.0005 Å
• c: 16.2486 ± 0.0006 Å
• α: 90°
• β: 102.37 ± 0.003°
• γ: 90°
• Cell volume: 3217.11 ± 0.19 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0589
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No