Information card for entry 7132029

Structure parameters

• Formula: C68 H73 Al F15 N2 O9 P Sn
• Calculated formula: C68 H73 Al F15 N2 O9 P Sn
• SMILES: [Sn]1([O]=C(C2=C(P([C@@H](C(=O)OC(C)C)CC(=O)OC(C)C)[C@H]2C(=O)OC(C)C)O[Al](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)OC(C)C)[N](=C(C=C(N1c1c(C(C)C)cccc1C(C)C)C)C)c1c(C(C)C)cccc1C(C)C.[Sn]1([O]=C(C2=C(P([C@H](C(=O)OC(C)C)CC(=O)OC(C)C)[C@@H]2C(=O)OC(C)C)O[Al](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)OC(C)C)[N](=C(C=C(N1c1c(C(C)C)cccc1C(C)C)C)C)c1c(C(C)C)cccc1C(C)C
• Title of publication: Stannyl phosphaketene as a synthon for phosphorus analogues of β-lactam
• Authors of publication: Luo, Yong-An; Zhao, Zhao; Chen, Ting; Li, Yanguo; Zhao, Yufen; Stephan, Douglas W.; Wu, Yile
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 12.7892 ± 0.0004 Å
• b: 21.2487 ± 0.0006 Å
• c: 27.5926 ± 0.0009 Å
• α: 84.417 ± 0.002°
• β: 81.544 ± 0.002°
• γ: 89.324 ± 0.002°
• Cell volume: 7381.7 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No