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Information card for entry 2240796
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| Coordinates | 2240796.cif |
|---|---|
| Structure factors | 2240796.hkl |
| Original IUCr paper | HTML |
| Common name | oryzalin |
|---|---|
| Chemical name | 4-Dipropylamino-3,5-dinitrobenzenesulfonamide |
| Formula | C12 H18 N4 O6 S |
| Calculated formula | C12 H18 N4 O6 S |
| SMILES | S(=O)(=O)(N)c1cc(N(=O)=O)c(N(CCC)CCC)c(N(=O)=O)c1 |
| Title of publication | Crystal structure of oryzalin |
| Authors of publication | Kang, Gihaeng; Kim, Jineun; Jeon, Youngeun; Kim, Tae Ho |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | o429 |
| a | 7.6057 ± 0.0002 Å |
| b | 8.2463 ± 0.0002 Å |
| c | 12.8657 ± 0.0002 Å |
| α | 73.901 ± 0.001° |
| β | 86.059 ± 0.001° |
| γ | 83.549 ± 0.001° |
| Cell volume | 769.77 ± 0.03 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0354 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0874 |
| Weighted residual factors for all reflections included in the refinement | 0.0895 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181907 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240796.cif 2240796.hkl |
| 137557 | 2015-05-30 | cif/ hkl/ Adding structures of 2240796 via cif-deposit CGI script. |
2240796.cif 2240796.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.