Information card for entry 1565916

Structure parameters

• Formula: C50 H52 F12 N6 O7 P2
• Calculated formula: C50 H52 F12 N6 O7 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C1NN=Cc2ccc(c3cc[n+](CCCC[n+]4ccc(c5ccc(C=NNC(=O)c6ccc(OCCOCCOCCOCCOc7ccc1cc7)cc6)cc5)cc4)cc3)cc2
• Title of publication: Ultramacrocyclization in water via external templation
• Authors of publication: Chen, Qiong; Lei, Ye; Wu, Guangcheng; Li, Qing; Pan, Yuanjiang; Li, Hao
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 798 - 803
• a: 9.22 ± 0.02 Å
• b: 19.51 ± 0.05 Å
• c: 20.82 ± 0.05 Å
• α: 62.99 ± 0.05°
• β: 86.96 ± 0.06°
• γ: 78.01 ± 0.05°
• Cell volume: 3260 ± 14 ų
• Cell temperature: 175 ± 2 K
• Ambient diffraction temperature: 174.82 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.284
• Residual factor for significantly intense reflections: 0.1221
• Weighted residual factors for significantly intense reflections: 0.3225
• Weighted residual factors for all reflections included in the refinement: 0.4298
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No