Information card for entry 4516869

Structure parameters

• Formula: C43 H51 Al Br N P
• Calculated formula: C43 H51 Al Br N P
• SMILES: Brc1ccc(C2P(=[N]([Al](C2)(CC)CC)c2c(cccc2C(C)C)C(C)C)(c2ccccc2)c2ccccc2)cc1.c1(ccccc1)C
• 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: 9.8448 ± 0.0002 Å
• b: 21.6758 ± 0.0004 Å
• c: 18.8506 ± 0.0004 Å
• α: 90°
• β: 103.603 ± 0.002°
• γ: 90°
• Cell volume: 3909.76 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0413
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No