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Information card for entry 2240950
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| Coordinates | 2240950.cif |
|---|---|
| Structure factors | 2240950.hkl |
| Original IUCr paper | HTML |
| Common name | Metobromuron |
|---|---|
| Chemical name | 3-(4-Bromophenyl)-1-methoxy-1-methylurea |
| Formula | C9 H11 Br N2 O2 |
| Calculated formula | C9 H11 Br N2 O2 |
| SMILES | Brc1ccc(NC(=O)N(OC)C)cc1 |
| Title of publication | Crystal structure of metobromuron |
| Authors of publication | Kang, Gihaeng; Kim, Jineun; Kwon, Eunjin; Kim, Tae Ho |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o589 |
| a | 9.8184 ± 0.0002 Å |
| b | 11.3286 ± 0.0003 Å |
| c | 18.9569 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2108.55 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0466 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for significantly intense reflections | 0.0603 |
| Weighted residual factors for all reflections included in the refinement | 0.0663 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240950.cif 2240950.hkl |
| 152451 | 2015-07-23 | cif/ hkl/ Adding structures of 2240950 via cif-deposit CGI script. |
2240950.cif 2240950.hkl |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.