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Information card for entry 7051591
Preview
| Coordinates | 7051591.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C12 H12 O Se2 |
|---|---|
| Calculated formula | C12 H12 O Se2 |
| SMILES | [Se](=O)(c1cccc2cccc(c12)[Se]C)C |
| Title of publication | How does non-covalent Se⋯SeO interaction stabilize selenoxides at naphthalene 1,8-positions: structural and theoretical investigations |
| Authors of publication | Hayashi, Satoko; Nakanishi, Waro; Furuta, Atsushi; Drabowicz, Jozef; Sasamori, Takahiro; Tokitoh, Norihiro |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2009 |
| Journal volume | 33 |
| Journal issue | 1 |
| Pages of publication | 196 |
| a | 5.846 ± 0.0019 Å |
| b | 14.473 ± 0.003 Å |
| c | 14.149 ± 0.0016 Å |
| α | 90° |
| β | 97.66 ± 0.017° |
| γ | 90° |
| Cell volume | 1186.5 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0821 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0651 |
| Weighted residual factors for all reflections included in the refinement | 0.0773 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7051591.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7051591.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7051591.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7051591.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7051591.cif |
| 1161 | 2010-05-08 | cif/7/ Adding data from New-J-Chem-2009/. |
7051591.cif |
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