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Information card for entry 2242842
Preview
| Coordinates | 2242842.cif |
|---|---|
| Structure factors | 2242842.hkl |
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213576 (current) | 2019-02-09 | cif/ hkl/ Adding structures of 2242842 via cif-deposit CGI script. |
2242842.cif 2242842.hkl |
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Users of the data should acknowledge the original authors of the
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