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Information card for entry 1503213
Preview
| Coordinates | 1503213.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | phenSO2 |
|---|---|
| Formula | C14 H8 N2 O2 S |
| Calculated formula | C14 H8 N2 O2 S |
| SMILES | C12C(c3ccccc3c3ccccc13)=NS(=O)(=O)N=2 |
| Title of publication | Synthesis of π-extended thiadiazole (oxides) and their electronic properties. |
| Authors of publication | Linder, Thomas; Badiola, Eider; Baumgartner, Thomas; Sutherland, Todd C. |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 20 |
| Pages of publication | 4520 - 4523 |
| a | 6.9578 ± 0.0004 Å |
| b | 17.055 ± 0.0008 Å |
| c | 10.133 ± 0.0008 Å |
| α | 90° |
| β | 112.64 ± 0.05° |
| γ | 90° |
| Cell volume | 1109.8 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0547 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1449 |
| Weighted residual factors for all reflections included in the refinement | 0.1596 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.166 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1503213.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1503213.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1503213.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503213.cif |
| 37097 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503212, 1503213, 1503214, 1503215, 1503216 via cif-deposit CGI script. |
1503213.cif |
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Users of the data should acknowledge the original authors of the
structural data.