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Information card for entry 3500032
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| Coordinates | 3500032.cif |
|---|---|
| Structure factors | 3500032.hkl |
| Common name | 3,5-Dinitrobenzyl chloride |
|---|---|
| Chemical name | Benzene, 1-(chloromethyl)-3,5-dinitro- |
| Formula | C7 H5 Cl N2 O4 |
| Calculated formula | C7 H5 Cl N2 O4 |
| SMILES | ClCc1cc(N(=O)=O)cc(N(=O)=O)c1 |
| Title of publication | 3,5-Dinitrobenzyl chloride |
| Authors of publication | Thierry Maris |
| Journal of publication | Personal communication to COD |
| Year of publication | 2019 |
| a | 8.5171 ± 0.0005 Å |
| b | 8.4949 ± 0.0005 Å |
| c | 12.0795 ± 0.0007 Å |
| α | 90° |
| β | 106.13 ± 0.002° |
| γ | 90° |
| Cell volume | 839.57 ± 0.09 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.028 |
| Residual factor for significantly intense reflections | 0.0262 |
| Weighted residual factors for significantly intense reflections | 0.0716 |
| Weighted residual factors for all reflections included in the refinement | 0.0733 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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