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Information card for entry 4022379
Preview
| Coordinates | 4022379.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H26 Cl2 N O10 S2 |
|---|---|
| Calculated formula | C32 H26 Cl2 N O10 S2 |
| SMILES | [S+]1(c2ccccc2Oc2ccccc12)[C@@H]1[C@@H]([S+]2c3ccccc3Oc3ccccc23)CCCC1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].C(#N)C.[S+]1(c2ccccc2Oc2ccccc12)[C@H]1[C@H]([S+]2c3ccccc3Oc3ccccc23)CCCC1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].C(#N)C |
| Title of publication | Adducts of Phenoxathiin and Thianthrene Cation Radicals with Alkenes and Cycloalkenes |
| Authors of publication | Henry J. Shine; Bingjun Zhao; Ding-Quan Qian; John N. Marx; Ilse Y. Guzmán-Jiménez; John H. Thurston; T. Ould-Ely; Kenton H. Whitmire |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2003 |
| Journal volume | 68 |
| Pages of publication | 8910 - 8917 |
| a | 9.0344 ± 0.0018 Å |
| b | 16.368 ± 0.003 Å |
| c | 21.868 ± 0.004 Å |
| α | 90° |
| β | 100.84 ± 0.03° |
| γ | 90° |
| Cell volume | 3176 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0951 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.151 |
| Weighted residual factors for all reflections included in the refinement | 0.1931 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.788 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178401 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/23. |
4022379.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4022379.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4022379.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4022379.cif |
| 430 | 2008-07-18 | Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition. |
4022379.cif |
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