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Information card for entry 2021118
Preview
Coordinates | 2021118.cif |
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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 |
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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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