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Information card for entry 2021118
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| Coordinates | 2021118.cif |
|---|---|
| Structure factors | 2021118.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diethylammonium bis(2-oxidobenzoato-κ^2^<i>O</i>^1^,<i>O</i>^2^)borate |
|---|---|
| Formula | C18 H20 B N O6 |
| Calculated formula | C18 H20 B N O6 |
| 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 | 9.05 ± 0.005 Å |
| b | 10.006 ± 0.005 Å |
| c | 11.082 ± 0.005 Å |
| α | 69.207 ± 0.005° |
| β | 79.497 ± 0.005° |
| γ | 82.267 ± 0.005° |
| Cell volume | 919.8 ± 0.8 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0867 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.0912 |
| Weighted residual factors for all reflections included in the refinement | 0.1087 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| 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. |
2021118.cif 2021118.hkl |
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Users of the data should acknowledge the original authors of the
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