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Information card for entry 2311098
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| Coordinates | 2311098.cif |
|---|---|
| Structure factors | 2311098.hkl |
| Original paper (by DOI) | HTML |
| Common name | tri-(o-Chloroanilinium Nitrate |
|---|---|
| Chemical name | tri-(o-Chloroanilinium Nitrate |
| Formula | C6 H7 Cl N2 O3 |
| Calculated formula | C6 H7 Cl N2 O3 |
| SMILES | Clc1c([NH3+])cccc1.O=N(=O)[O-] |
| Title of publication | Nonlinear optical organic‒inorganic crystals: synthesis, structural analysis and verification of harmonic generation in tri-(<i>o</i>-chloroanilinium nitrate) |
| Authors of publication | Athmani, Hamza; Kijatkin, Christian; Benali-Cherif, Rim; Pillet, Sébastien; Schaniel, Dominik; Imlau, Mirco; Benali-Cherif, Nourredine; Bendeif, El-Eulmi |
| Journal of publication | Acta Crystallographica Section A |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 1 |
| Pages of publication | 107 - 114 |
| a | 16.8015 ± 0.0005 Å |
| b | 6.5945 ± 0.0002 Å |
| c | 22.4243 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2484.56 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0771 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.0876 |
| Weighted residual factors for all reflections included in the refinement | 0.099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218075 (current) | 2019-09-07 | cif/2: Fixing some Z values and formulae |
2311098.cif 2311098.hkl |
| 213454 | 2019-02-03 | cif/ Updating files of 2311098 Original log message: Adding full bibliography for 2311098.cif. |
2311098.cif 2311098.hkl |
| 212545 | 2018-12-12 | cif/ hkl/ Adding structures of 2311098 via cif-deposit CGI script. |
2311098.cif 2311098.hkl |
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