Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2021119
Preview
| Coordinates | 2021119.cif |
|---|---|
| Structure factors | 2021119.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Propylammonium bis(2-oxidobenzoato-κ^2^<i>O</i>^1^,<i>O</i>^2^)borate |
|---|---|
| Formula | C17 H18 B N O6 |
| Calculated formula | C17 H18 B N O6 |
| SMILES | O1c2c(cccc2)C(=O)O[B]21Oc1c(cccc1)C(=O)O2.[NH3+]CCC |
| Title of publication | Synthesis, structure characterization, photoluminescence properties and TD‒DFT calculations for two new borates |
| Authors of publication | Hadjadj, Nasreddine; Dems, Mohamed AbdEsselem; Merazig, Hocine; Bendjeddou, Lamia |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 4 |
| Pages of publication | 411 - 417 |
| a | 11.529 ± 0.005 Å |
| b | 8.885 ± 0.005 Å |
| c | 17.216 ± 0.005 Å |
| α | 90° |
| β | 108.308 ± 0.005° |
| γ | 90° |
| Cell volume | 1674.3 ± 1.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.059 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.1409 |
| Weighted residual factors for all reflections included in the refinement | 0.1535 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 207637 (current) | 2018-05-03 | cif/ hkl/ Adding structures of 2021118, 2021119 via cif-deposit CGI script. |
2021119.cif 2021119.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.