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Information card for entry 4502006
Preview
| Coordinates | 4502006.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C28 H16 O2 S |
|---|---|
| Calculated formula | C28 H16 O2 S |
| SMILES | S1(=O)(=O)c2cc(C#Cc3ccccc3)ccc2c2c1cc(cc2)C#Cc1ccccc1 |
| Title of publication | Dibenzothiophene Derivatives: From Herringbone to Lamellar Packing Motif |
| Authors of publication | Wang, Chengliang; Dong, Huanli; Li, Hongxiang; Zhao, Huaping; Meng, Qing; Hu, Wenping |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 9 |
| Pages of publication | 4155 |
| a | 10.031 ± 0.002 Å |
| b | 10.146 ± 0.002 Å |
| c | 11.316 ± 0.002 Å |
| α | 100.63 ± 0.03° |
| β | 100.92 ± 0.03° |
| γ | 109.63 ± 0.03° |
| Cell volume | 1026.1 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.066 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1084 |
| Weighted residual factors for all reflections included in the refinement | 0.114 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.16 |
| 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. |
4502006.cif |
| 179551 | 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 4/50/20. |
4502006.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502006.cif |
| 36200 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502006 via cif-deposit CGI script. |
4502006.cif |
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Users of the data should acknowledge the original authors of the
structural data.