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Information card for entry 2240803
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| Coordinates | 2240803.cif |
|---|---|
| Structure factors | 2240803.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-Chlorophenyl <i>N</i>-(3,5-dinitrophenyl)carbamate |
|---|---|
| Formula | C13 H8 Cl N3 O6 |
| Calculated formula | C13 H8 Cl N3 O6 |
| SMILES | Clc1ccc(OC(=O)Nc2cc(N(=O)=O)cc(N(=O)=O)c2)cc1 |
| Title of publication | Crystal structures of 4-chlorophenyl <i>N</i>-(3,5-dinitrophenyl)carbamate and phenyl <i>N</i>-(3,5-dinitrophenyl)carbamate |
| Authors of publication | Raja, Rajamani; Sathiyaraj, Subramaniyan; Ali, B. Mohamad; Nasar, A. Sultan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | 744 - 747 |
| a | 9.9103 ± 0.0004 Å |
| b | 12.5791 ± 0.0004 Å |
| c | 10.9772 ± 0.0005 Å |
| α | 90° |
| β | 94.183 ± 0.002° |
| γ | 90° |
| Cell volume | 1364.8 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0431 |
| Residual factor for significantly intense reflections | 0.0326 |
| Weighted residual factors for significantly intense reflections | 0.0793 |
| Weighted residual factors for all reflections included in the refinement | 0.0864 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240803.cif 2240803.hkl |
| 181908 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240803.cif 2240803.hkl |
| 138435 | 2015-06-06 | cif/ hkl/ Adding structures of 2240803, 2240804 via cif-deposit CGI script. |
2240803.cif 2240803.hkl |
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Users of the data should acknowledge the original authors of the
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