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Information card for entry 7052605
Preview
| Coordinates | 7052605.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C10 H13 Br4 N |
|---|---|
| Calculated formula | C10 H13 Br4 N |
| SMILES | c1cccc[n+]1CC(CBr)(CBr)CBr.[Br-] |
| Title of publication | Host‒guest complexes of cucurbit[8]uril with some pentaerythritol derivative guests |
| Authors of publication | Li, Xian-Mei; Fan, Fan; Lu, Jing-Song; Xue, Sai-Feng; Zhang, Yun-Qian; Zhu, Qian-Jiang; Tao, Zhu; Lawrance, Geofferey A.; Wei, Gang |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2011 |
| Journal volume | 35 |
| Journal issue | 5 |
| Pages of publication | 1088 |
| a | 13.284 ± 0.003 Å |
| b | 9.1181 ± 0.0018 Å |
| c | 11.576 ± 0.002 Å |
| α | 90° |
| β | 97.245 ± 0.007° |
| γ | 90° |
| Cell volume | 1390.9 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0744 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1155 |
| Weighted residual factors for all reflections included in the refinement | 0.1236 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7052605.cif |
| 180080 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/26. |
7052605.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052605.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052605.cif |
| 21238 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7052604, 7052605, 7052606, 7052607 via cif-deposit CGI script. |
7052605.cif |
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Users of the data should acknowledge the original authors of the
structural data.