Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240989
Preview
| Coordinates | 2240989.cif |
|---|---|
| Structure factors | 2240989.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3-[4-(1<i>H</i>-Imidazol-1-yl)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile |
|---|---|
| Formula | C18 H12 N4 O2 |
| Calculated formula | C18 H12 N4 O2 |
| SMILES | n1(c2ccc(/C=C(/c3ccc(N(=O)=O)cc3)C#N)cc2)cncc1 |
| Title of publication | Crystal structure of 3-[4-(1<i>H</i>-imidazol-1-yl)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile |
| Authors of publication | Yu, Ting-ting; Yang, Ming-Di; Pi, Jing-jing; Zhang, Yu-Bin; Yu, Jian-Hua |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | o635 |
| a | 7.1792 ± 0.0016 Å |
| b | 16.512 ± 0.004 Å |
| c | 12.771 ± 0.003 Å |
| α | 90° |
| β | 101.557 ± 0.003° |
| γ | 90° |
| Cell volume | 1483.2 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0471 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0986 |
| Weighted residual factors for all reflections included in the refinement | 0.1046 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240989.cif 2240989.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240989.cif 2240989.hkl |
| 153375 | 2015-08-13 | cif/ hkl/ Adding structures of 2240989 via cif-deposit CGI script. |
2240989.cif 2240989.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.