Information card for entry 4128245

Structure parameters

• Chemical name: Azo-TxSB 1
• Formula: C50 H42 F24 N14 P4
• Calculated formula: C50 H42 F24 N14 P4
• SMILES: c12ccc(cc1)Cn1c[n+](cc1)c1nc(n3c[n+](cc3)Cc3ccc(cc3)/N=N/c3ccc(cc3)Cn3c[n+](cc3)c3nc(n4c[n+](cc4)Cc4ccc(/N=N/2)cc4)ccc3)ccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Azobenzene-Bridged Expanded "Texas-sized" Box: A Dual-Responsive Receptor for Aryl Dianion Encapsulation.
• Authors of publication: Chi, Xiaodong; Cen, Wanglai; Queenan, Jack A.; Long, Lingliang; Lynch, Vincent M.; Khashab, Niveen M.; Sessler, Jonathan L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 16
• Pages of publication: 6468 - 6472
• a: 11.3484 ± 0.0006 Å
• b: 13.5641 ± 0.0006 Å
• c: 16.0193 ± 0.0016 Å
• α: 93.97 ± 0.005°
• β: 107.494 ± 0.007°
• γ: 110.87 ± 0.005°
• Cell volume: 2154.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0985
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.2073
• Weighted residual factors for all reflections included in the refinement: 0.2265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No