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Information card for entry 4501862
Preview
| Coordinates | 4501862.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C26 H24 Br4 N2 O5 S |
|---|---|
| Calculated formula | C26 H24 Br4 N2 O5 S |
| SMILES | Brc1c(O)c(Br)cc(S(=O)(=O)c2cc(Br)c(O)c(Br)c2)c1.CO.n1ccc(cc1)CCCc1ccncc1 |
| Title of publication | Rare Case of a Triple-Stranded Molecular Braid in an Organic Cocrystal |
| Authors of publication | Lü, Jian; Han, Li-Wei; Lin, Jing-Xiang; Liu, Tian-Fu; Cao, Rong |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 10 |
| Pages of publication | 4217 |
| a | 9.043 ± 0.001 Å |
| b | 34.31 ± 0.05 Å |
| c | 9.524 ± 0.002 Å |
| α | 90° |
| β | 105.4 ± 0.03° |
| γ | 90° |
| Cell volume | 2849 ± 4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1025 |
| Residual factor for significantly intense reflections | 0.0632 |
| Weighted residual factors for significantly intense reflections | 0.1648 |
| Weighted residual factors for all reflections included in the refinement | 0.1988 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4501862.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4501862.cif |
| 179549 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/18. |
4501862.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501862.cif |
| 36141 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4501862 via cif-deposit CGI script. |
4501862.cif |
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Users of the data should acknowledge the original authors of the
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