Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2243262
Preview
| Coordinates | 2243262.cif |
|---|---|
| Structure factors | 2243262.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>,<i>N</i>'-Bis(pyridin-4-ylmethyl)ethanediamide‒4-chlorobenzoic acid (1/2) |
|---|---|
| Formula | C28 H24 Cl2 N4 O6 |
| Calculated formula | C28 H24 Cl2 N4 O6 |
| Title of publication | Crystal structure, Hirshfeld surface analysis and computational study of the 1:2 co-crystal formed between <i>N</i>,<i>N</i>'-bis(pyridin-4-ylmethyl)ethanediamide and 4-chlorobenzoic acid |
| Authors of publication | Tan, Sang Loon; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 2 |
| Pages of publication | 245 - 253 |
| a | 9.9401 ± 0.0002 Å |
| b | 11.2002 ± 0.0002 Å |
| c | 12.3308 ± 0.0003 Å |
| α | 78.871 ± 0.002° |
| β | 78.816 ± 0.002° |
| γ | 81.992 ± 0.002° |
| Cell volume | 1313.98 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0369 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0861 |
| Weighted residual factors for all reflections included in the refinement | 0.0904 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 247085 (current) | 2020-01-22 | cif/ hkl/ Adding structures of 2243262 via cif-deposit CGI script. |
2243262.cif 2243262.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.