Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8102128
Preview
| Coordinates | 8102128.cif |
|---|---|
| External links | ChemSpider |
| Chemical name | 1-(6-(1-(perfluorophenylimino)ethyl)pyridin-2-yl)ethanone |
|---|---|
| Formula | C15 H9 F5 N2 O |
| Calculated formula | C15 H9 F5 N2 O |
| SMILES | O=C(c1nc(ccc1)C(=N\c1c(F)c(F)c(F)c(F)c1F)\C)C |
| Title of publication | Crystal structure of 1-(6-(1-(perfluorophenylimino)ethyl)pyridin-2- yl)ethanone, C~15~H~9~F~5~N~2~O |
| Authors of publication | Xie, Guang-Yong; Liao, Gui-Ying |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2007 |
| Journal volume | 222 |
| Journal issue | 3 |
| Pages of publication | 229 - 230 |
| a | 10.4864 ± 0.0017 Å |
| b | 10.5097 ± 0.0016 Å |
| c | 12.912 ± 0.002 Å |
| α | 90° |
| β | 94.561 ± 0.003° |
| γ | 90° |
| Cell volume | 1418.5 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1084 |
| Residual factor for significantly intense reflections | 0.0539 |
| Weighted residual factors for significantly intense reflections | 0.1187 |
| Weighted residual factors for all reflections included in the refinement | 0.1328 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.783 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202018 (current) | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102128.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102128.cif |
| 108388 | 2014-03-31 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102128.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102128.cif |
| 12867 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102128 via cif-deposit CGI script. |
8102128.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.