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Information card for entry 2240804
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| Coordinates | 2240804.cif |
|---|---|
| Structure factors | 2240804.hkl |
| Original IUCr paper | HTML |
| Chemical name | Phenyl <i>N</i>-(3,5-dinitrophenyl)carbamate |
|---|---|
| Formula | C13 H9 N3 O6 |
| Calculated formula | C13 H9 N3 O6 |
| SMILES | O=N(=O)c1cc(N(=O)=O)cc(NC(=O)Oc2ccccc2)c1 |
| 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 | 12.2549 ± 0.0004 Å |
| b | 8.8717 ± 0.0004 Å |
| c | 12.147 ± 0.0005 Å |
| α | 90° |
| β | 91.673 ± 0.002° |
| γ | 90° |
| Cell volume | 1320.08 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0555 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.112 |
| Weighted residual factors for all reflections included in the refinement | 0.1216 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240804.cif 2240804.hkl |
| 138435 | 2015-06-06 | cif/ hkl/ Adding structures of 2240803, 2240804 via cif-deposit CGI script. |
2240804.cif 2240804.hkl |
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Users of the data should acknowledge the original authors of the
structural data.