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Information card for entry 2021433
Preview
| Coordinates | 2021433.cif |
|---|---|
| Structure factors | 2021433.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,8,14,20-Tetrahexyl-4,24:6,10:12,16:18,22-<i>O</i>,<i>O</i>'-tetrakis[2,3-dihydro-[1,4]dioxino[2,3-<i>g</i>]quinoxalin-7,8-diyl]resorcin[4]arene benzene monosolvate |
|---|---|
| Formula | C98 H94 N8 O16 |
| Calculated formula | C98 H94 N8 O16 |
| Title of publication | A new, deep quinoxaline-based cavitand receptor for the complexation of benzene |
| Authors of publication | Pinalli, Roberta; Trzciński, Jakub W.; Dalcanale, Enrico; Massera, Chiara |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 2 |
| Pages of publication | 103 |
| a | 19.173 ± 0.001 Å |
| b | 20.756 ± 0.001 Å |
| c | 21.771 ± 0.002 Å |
| α | 90° |
| β | 110.718 ± 0.002° |
| γ | 90° |
| Cell volume | 8103.6 ± 0.9 Å3 |
| Cell temperature | 190 ± 2 K |
| Ambient diffraction temperature | 190 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.069 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1075 |
| Weighted residual factors for all reflections included in the refinement | 0.1191 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213111 (current) | 2019-01-16 | cif/ hkl/ Adding structures of 2021433 via cif-deposit CGI script. |
2021433.cif 2021433.hkl |
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Users of the data should acknowledge the original authors of the
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