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Information card for entry 2241046
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| Coordinates | 2241046.cif |
|---|---|
| Structure factors | 2241046.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,4-Dinitrophenyl 4-methylbenzenesulfonate |
|---|---|
| Formula | C13 H10 N2 O7 S |
| Calculated formula | C13 H10 N2 O7 S |
| SMILES | S(=O)(=O)(Oc1c(N(=O)=O)cc(N(=O)=O)cc1)c1ccc(C)cc1 |
| Title of publication | Crystal structure of 2,4-dinitrophenyl 4-methylbenzenesulfonate: a new polymorph |
| Authors of publication | Cooley, Tyler A.; Riley, Sean; Biros, Shannon M.; Staples, Richard J.; Ngassa, Felix N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | 1085 - 1088 |
| a | 14.7716 ± 0.0012 Å |
| b | 12.6403 ± 0.0011 Å |
| c | 7.6734 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1432.8 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0404 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0826 |
| Weighted residual factors for all reflections included in the refinement | 0.0876 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181911 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241046.cif 2241046.hkl |
| 153696 | 2015-08-27 | cif/ hkl/ Adding structures of 2241046 via cif-deposit CGI script. |
2241046.cif 2241046.hkl |
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Users of the data should acknowledge the original authors of the
structural data.