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Information card for entry 4128408
Preview
| Coordinates | 4128408.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (2^1E,2^8E)-1^5,3^5-dibromo-2^2,2^7-dihydro-4,7,10-trioxa-2(2,7)-benzo[1,2-d:3,4-d']bis([1,2,3]triazole)a-1,3(1,2)-dibenzenacyclodecaphane |
|---|---|
| Formula | C22 H16 Br2 N6 O3 |
| Calculated formula | C22 H16 Br2 N6 O3 |
| SMILES | Brc1cc2n3nc4c(n3)c3nn(nc3cc4)c3cc(Br)ccc3OCCOCCOc2cc1 |
| Title of publication | Weak Links To Differentiate Weak Bonds: Size-Selective Response of π-Conjugated Macrocycle Gels to Ammonium Ions. |
| Authors of publication | Kang, Suk-Il; Lee, Milim; Lee, Dongwhan |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 14 |
| Pages of publication | 5980 - 5986 |
| a | 4.22755 ± 0.00016 Å |
| b | 26.151 ± 0.0008 Å |
| c | 18.5287 ± 0.0007 Å |
| α | 90° |
| β | 95.85 ± 0.003° |
| γ | 90° |
| Cell volume | 2037.77 ± 0.13 Å3 |
| Cell temperature | 100.1 ± 0.8 K |
| Ambient diffraction temperature | 100.1 ± 0.8 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0322 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0775 |
| Weighted residual factors for all reflections included in the refinement | 0.0797 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 221528 (current) | 2019-11-03 | cif/ Adding structures of 4128408 via cif-deposit CGI script. |
4128408.cif |
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Users of the data should acknowledge the original authors of the
structural data.