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Information card for entry 4124251
Preview
| Coordinates | 4124251.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H7 Cl2 F N2 O2 |
|---|---|
| Calculated formula | C13 H7 Cl2 F N2 O2 |
| SMILES | Clc1c(/C=N/c2ccc(F)c(N(=O)=O)c2)c(Cl)ccc1 |
| Title of publication | Dual Stress and Thermally Driven Mechanical Properties of the Same Organic Crystal: 2,6-Dichlorobenzylidene-4-fluoro-3-nitroaniline. |
| Authors of publication | Ghosh, Soumyajit; Mishra, Manish Kumar; Ganguly, Somnath; Desiraju, Gautam R. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 31 |
| Pages of publication | 9912 - 9921 |
| a | 3.85 ± 0.003 Å |
| b | 21.798 ± 0.019 Å |
| c | 15.282 ± 0.014 Å |
| α | 90° |
| β | 101.06 ± 0.02° |
| γ | 90° |
| Cell volume | 1258.7 ± 1.9 Å3 |
| Cell temperature | 148 K |
| Ambient diffraction temperature | 148 K |
| Number of distinct elements | 6 |
| 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 | 0.1103 |
| Residual factor for significantly intense reflections | 0.0658 |
| Weighted residual factors for significantly intense reflections | 0.1759 |
| Weighted residual factors for all reflections included in the refinement | 0.2386 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4124251.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4124251.cif |
| 154636 | 2015-09-06 | cif/ Updating files of 4124248, 4124249, 4124250, 4124251, 4124252 Original log message: Adding full bibliography for 4124248--4124252.cif. |
4124251.cif |
| 153013 | 2015-08-07 | cif/ Adding structures of 4124248, 4124249, 4124250, 4124251, 4124252 via cif-deposit CGI script. |
4124251.cif |
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Users of the data should acknowledge the original authors of the
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