Information card for entry 4516866

Structure parameters

• Formula: C44 H53 Al N P
• Calculated formula: C44 H53 Al N P
• SMILES: [N]1(=P(C(=C([Al]1(CC)CC)c1ccccc1)CC)(c1ccccc1)c1ccccc1)c1c(cccc1C(C)C)C(C)C.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: 9.0888 ± 0.0005 Å
• b: 12.6922 ± 0.0008 Å
• c: 18.1397 ± 0.001 Å
• α: 81.178 ± 0.005°
• β: 75.876 ± 0.005°
• γ: 71.478 ± 0.005°
• Cell volume: 1917.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No