Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240890
Preview
| Coordinates | 2240890.cif |
|---|---|
| Structure factors | 2240890.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (<i>E</i>)-dodec-2-enoic acid |
|---|---|
| Formula | C12 H22 O2 |
| Calculated formula | C12 H22 O2 |
| SMILES | C(=O)(/C=C/CCCCCCCCC)O |
| Title of publication | Crystal structure of (<i>E</i>)-dodec-2-enoic acid |
| Authors of publication | Sonneck, Marcel; Peppel, Tim; Spannenberg, Anke; Wohlrab, Sebastian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | o528 - o529 |
| a | 4.6475 ± 0.0002 Å |
| b | 5.4169 ± 0.0002 Å |
| c | 24.7041 ± 0.001 Å |
| α | 91.547 ± 0.002° |
| β | 91.788 ± 0.002° |
| γ | 102.316 ± 0.0019° |
| Cell volume | 606.96 ± 0.04 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0482 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1296 |
| Weighted residual factors for all reflections included in the refinement | 0.1314 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.134 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240890.cif 2240890.hkl |
| 139829 | 2015-07-01 | cif/ hkl/ Adding structures of 2240890 via cif-deposit CGI script. |
2240890.cif 2240890.hkl |
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.