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Information card for entry 4502858
Preview
| Coordinates | 4502858.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C57 H39 Br4 N O9 |
|---|---|
| Calculated formula | C57 H39 Br4 N O9 |
| SMILES | Brc1cc(C(=O)Oc2ccc(/C(=C(\c3ccc(cc3)OC(=O)c3cc(Br)ccc3)c3ccc(cc3)OC(=O)c3cc(Br)ccc3)c3ccc(cc3)OC(=O)c3cc(Br)ccc3)cc2)ccc1.O=CN(C)C |
| Title of publication | Influence of Halogen Bonding Interactions in Crystalline Networks of Tetraarylethylene Halobenzoyl Esters |
| Authors of publication | Kapadia, Pradeep P.; Swenson, Dale C.; Pigge, F. Christopher |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 2 |
| Pages of publication | 698 |
| a | 11.3913 ± 0.0012 Å |
| b | 14.9677 ± 0.0016 Å |
| c | 29.896 ± 0.003 Å |
| α | 90° |
| β | 93.341 ± 0.005° |
| γ | 90° |
| Cell volume | 5088.7 ± 0.9 Å3 |
| Cell temperature | 190 ± 2 K |
| Ambient diffraction temperature | 190 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.106 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.1124 |
| Weighted residual factors for all reflections included in the refinement | 0.1336 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 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. |
4502858.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4502858.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502858.cif |
| 37766 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4502854, 4502855, 4502856, 4502857, 4502858, 4502859, 4502860, 4502861, 4502862 via cif-deposit CGI script. |
4502858.cif |
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Users of the data should acknowledge the original authors of the
structural data.