Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7051592
Preview
| Coordinates | 7051592.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C12 H17 O4.5 Se2 |
|---|---|
| Calculated formula | C12 H17 O4.5 Se2 |
| SMILES | [Se](=O)(c2cccc3cccc(c23)[Se](=O)C)C.O.O.O |
| 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 | 25.549 ± 0.009 Å |
| b | 5.8653 ± 0.0018 Å |
| c | 20.85 ± 0.008 Å |
| α | 90° |
| β | 117.329 ± 0.004° |
| γ | 90° |
| Cell volume | 2775.7 ± 1.7 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0221 |
| Residual factor for significantly intense reflections | 0.0209 |
| Weighted residual factors for significantly intense reflections | 0.0529 |
| Weighted residual factors for all reflections included in the refinement | 0.0536 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation wavelength | 0.7107 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. |
7051592.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. |
7051592.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7051592.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7051592.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7051592.cif |
| 1161 | 2010-05-08 | cif/7/ Adding data from New-J-Chem-2009/. |
7051592.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.