Information card for entry 2242842

Structure parameters

• Chemical name: 3-(4-Nitrophenyl)-1,1-bis{2-[3-(4-nitrophenyl)ureido]ethyl}urea tetrabutylammonium dihydrogen phosphate
• Formula: C41 H63 N10 O13 P
• Calculated formula: C41 H63 N10 O13 P
• Title of publication: Crystal structure of a host‒guest complex of the tris-urea receptor, 3-(4-nitrophenyl)-1,1-bis{2-[3-(4-nitrophenyl)ureido]ethyl}urea, that encapsulates hydrogen-bonded chains of dihydrogen phosphate anions with separate tetra-<i>n</i>-butylammonium counter-ions
• Authors of publication: Wang, Ruyu; Shu, Xi; Fan, Yu; Li, Shoujian; Jin, Yongdong; Xia, Chuanqin; Huang, Chao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 3
• Pages of publication: 319 - 323
• a: 15.2043 ± 0.0003 Å
• b: 17.4555 ± 0.0005 Å
• c: 18.1232 ± 0.0004 Å
• α: 83.797 ± 0.002°
• β: 79.818 ± 0.002°
• γ: 89.191 ± 0.002°
• Cell volume: 4706.3 ± 0.2 ų
• Cell temperature: 179 ± 2 K
• Ambient diffraction temperature: 179 ± 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: 0.0745
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes