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Information card for entry 2229381
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| Coordinates | 2229381.cif |
|---|---|
| Structure factors | 2229381.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-[(4-Carbamoylphenyl)carbamothioyl]-2,3,4,5-tetrafluorobenzamide |
|---|---|
| Formula | C15 H9 F4 N3 O2 S |
| Calculated formula | C15 H9 F4 N3 O2 S |
| SMILES | S=C(NC(=O)c1cc(F)c(c(c1F)F)F)Nc1ccc(cc1)C(=O)N |
| Title of publication | <i>N</i>-[(4-Carbamoylphenyl)carbamothioyl]-2,3,4,5-tetrafluorobenzamide |
| Authors of publication | Zhang, Li-Dan; Gao, Chao; Song, Xue-Jiao; Yu, Luo-Ting |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o688 |
| a | 7.4246 ± 0.0003 Å |
| b | 20.3368 ± 0.0007 Å |
| c | 9.8954 ± 0.0004 Å |
| α | 90° |
| β | 95.554 ± 0.003° |
| γ | 90° |
| Cell volume | 1487.12 ± 0.1 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0511 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0989 |
| Weighted residual factors for all reflections included in the refinement | 0.1028 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.127 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181214 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/93. |
2229381.cif 2229381.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229381.cif 2229381.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229381.cif 2229381.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2229381.cif 2229381.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229381.cif 2229381.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229381.cif 2229381.hkl |
| 17433 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229381 via cif-deposit CGI script. |
2229381.cif |
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Users of the data should acknowledge the original authors of the
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