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Information card for entry 2202497
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| Coordinates | 2202497.cif |
|---|---|
| Structure factors | 2202497.hkl |
| Original IUCr paper | HTML |
| Common name | o-Nitrophenyl m-nitrobenzenesulfonate |
|---|---|
| Chemical name | 2-Nitrophenyl 3-nitrobenzenesulfonate |
| Formula | C12 H8 N2 O7 S |
| Calculated formula | C12 H8 N2 O7 S |
| SMILES | c1(cccc(c1)S(=O)(=O)Oc1ccccc1N(=O)=O)N(=O)=O |
| Title of publication | 2-Nitrophenyl 3-nitrobenzenesulfonate |
| Authors of publication | Nagarajan Vembu; Maruthai Nallu; Elinor C. Spencer; Judith A. K. Howard |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2003 |
| Journal volume | 59 |
| Journal issue | 9 |
| Pages of publication | o1390 - o1392 |
| a | 19.9671 ± 0.0008 Å |
| b | 12.7083 ± 0.0005 Å |
| c | 5.1306 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1301.88 ± 0.09 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0458 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0667 |
| Weighted residual factors for all reflections included in the refinement | 0.0699 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.962 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|
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Users of the data should acknowledge the original authors of the
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