Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1551705
Preview
| Coordinates | 1551705.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Diphenylamine-picric acid(1/2) |
|---|---|
| Formula | C24 H15 N7 O14 |
| Calculated formula | C24 H15 N7 O14 |
| SMILES | c1(ccccc1)Nc1ccccc1.O=N(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)O.c1c(cc(c(c1N(=O)=O)O)N(=O)=O)N(=O)=O |
| Title of publication | Cocrystallization of Diphenylamine and Picric acid (1:2) |
| Authors of publication | KAPOOR, Kamini; GUPTA, Vivek K.; VELMURUGAN, R.; SEKAR, M. |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2012 |
| Journal volume | 28 |
| Pages of publication | 31 |
| a | 25.4238 ± 0.0014 Å |
| b | 6.9922 ± 0.0005 Å |
| c | 15.1311 ± 0.0008 Å |
| α | 90° |
| β | 92.335 ± 0.005° |
| γ | 90° |
| Cell volume | 2687.6 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.1345 |
| Residual factor for significantly intense reflections | 0.077 |
| Weighted residual factors for significantly intense reflections | 0.2218 |
| Weighted residual factors for all reflections included in the refinement | 0.2833 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216317 (current) | 2019-06-20 | cif/ Adding structures of 1551705 via cif-deposit CGI script. |
1551705.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.