Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1552953
Preview
| Coordinates | 1552953.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C61 H69.4 N4 O12.7 P4 |
|---|---|
| Calculated formula | C61 H68 N4 O12.7 P4 |
| Title of publication | Phosphonate appended porphyrins as versatile chemosensors for selective detection of trinitrotoluene. |
| Authors of publication | Venkatramaiah, N.; Pereira, Carla F.; Mendes, Ricardo F.; Paz, Filipe A Almeida; Tomé, João P C |
| Journal of publication | Analytical chemistry |
| Year of publication | 2015 |
| Journal volume | 87 |
| Journal issue | 8 |
| Pages of publication | 4515 - 4522 |
| a | 6.5913 ± 0.0005 Å |
| b | 13.2499 ± 0.001 Å |
| c | 17.1269 ± 0.0012 Å |
| α | 97.941 ± 0.004° |
| β | 94.83 ± 0.004° |
| γ | 96.958 ± 0.004° |
| Cell volume | 1462.74 ± 0.19 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 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 | 0.1274 |
| Residual factor for significantly intense reflections | 0.08 |
| Weighted residual factors for significantly intense reflections | 0.2263 |
| Weighted residual factors for all reflections included in the refinement | 0.259 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 231206 (current) | 2019-11-22 | cif/ Adding structures of 1552953, 1552954, 1552955 via cif-deposit CGI script. |
1552953.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.