Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241012
Preview
| Coordinates | 2241012.cif |
|---|---|
| Structure factors | 2241012.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(3,4-Dicyanophenoxy)-<i>N</i>-[3-(dimethylamino)propyl]benzamide monohydrate |
|---|---|
| Formula | C20 H22 N4 O3 |
| Calculated formula | C20 H22 N4 O3 |
| SMILES | O(c1cc(c(cc1)C#N)C#N)c1ccc(cc1)C(=O)NCCCN(C)C.O |
| Title of publication | Crystal structure of 4-(3,4-dicyanophenoxy)-<i>N</i>-[3-(dimethylamino)propyl]benzamide monohydrate: a phenoxyphthalonitrile derivative |
| Authors of publication | Çolak, Senem; Yıldız, Salih Zeki; Çaylak Delibaş, Nagihan; Pişkin, Hasan; Hökelek, Tuncer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | 1042 - 1044 |
| a | 12.9004 ± 0.0004 Å |
| b | 10.5012 ± 0.0003 Å |
| c | 14.1343 ± 0.0004 Å |
| α | 90° |
| β | 99.819 ± 0.005° |
| γ | 90° |
| Cell volume | 1886.72 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0705 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1213 |
| Weighted residual factors for all reflections included in the refinement | 0.1336 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181911 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241012.cif 2241012.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. |
2241012.cif 2241012.hkl |
| 153459 | 2015-08-16 | cif/ hkl/ Adding structures of 2241012 via cif-deposit CGI script. |
2241012.cif 2241012.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.