Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2238246
Preview
| Coordinates | 2238246.cif |
|---|---|
| Structure factors | 2238246.hkl |
| Original IUCr paper | HTML |
| Chemical name | (4<i>S</i>,5<i>S</i>)-2,2-Dimethyl-1,3-dioxolane-4,5-dicarbonitrile |
|---|---|
| Formula | C7 H8 N2 O2 |
| Calculated formula | C7 H8 N2 O2 |
| SMILES | N#C[C@@H]1OC(O[C@H]1C#N)(C)C |
| Title of publication | (4<i>S</i>,5<i>S</i>)-2,2-Dimethyl-1,3-dioxolane-4,5-dicarbonitrile |
| Authors of publication | Haines, Alan H.; Hughes, David L. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1104 |
| a | 8.774 ± 0.0002 Å |
| b | 8.774 ± 0.0002 Å |
| c | 10.0282 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 772 ± 0.03 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0325 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.0752 |
| Weighted residual factors for all reflections included in the refinement | 0.0763 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181304 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/82. |
2238246.cif 2238246.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238246.cif 2238246.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238246.cif 2238246.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238246.cif 2238246.hkl |
| 87503 | 2013-08-27 | cif/ Adding structures of 2238246 via cif-deposit CGI script. |
2238246.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.