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Information card for entry 2239984
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| Coordinates | 2239984.cif |
|---|---|
| Structure factors | 2239984.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-[4-(5-chloro-α,α,α-trifluoro-<i>p</i>-tolyloxy)-2-fluorophenyl]-3-(2,6-difluorobenzoyl)urea |
|---|---|
| Formula | C21 H11 Cl F6 N2 O3 |
| Calculated formula | C21 H11 Cl F6 N2 O3 |
| SMILES | Clc1c(Oc2ccc(NC(=O)NC(=O)c3c(F)cccc3F)c(F)c2)ccc(c1)C(F)(F)F |
| Title of publication | Crystal structure of flufenoxuron: a benzoylurea pesticide |
| Authors of publication | Jeon, Youngeun; Kang, Gihaeng; Lee, Sangjin; Kim, Tae Ho |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | o1110 |
| a | 10.017 ± 0.002 Å |
| b | 10.64 ± 0.002 Å |
| c | 10.677 ± 0.002 Å |
| α | 62.52 ± 0.009° |
| β | 75.874 ± 0.008° |
| γ | 81.831 ± 0.008° |
| Cell volume | 978.5 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0428 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.1043 |
| Weighted residual factors for all reflections included in the refinement | 0.1076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181899 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/99. |
2239984.cif 2239984.hkl |
| 181318 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/99. |
2239984.cif 2239984.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239984.cif 2239984.hkl |
| 123947 | 2014-09-18 | cif/ hkl/ Adding structures of 2239984 via cif-deposit CGI script. |
2239984.cif 2239984.hkl |
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