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Information card for entry 2237159
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| Coordinates | 2237159.cif |
|---|---|
| Structure factors | 2237159.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(2-Chlorobenzoyl)-3-(2-trifluoromethylphenyl)thiourea |
|---|---|
| Formula | C15 H10 Cl F3 N2 O S |
| Calculated formula | C15 H10 Cl F3 N2 O S |
| SMILES | S=C(Nc1ccccc1C(F)(F)F)NC(=O)c1ccccc1Cl |
| Title of publication | 1-(2-Chlorobenzoyl)-3-(2-trifluoromethylphenyl)thiourea |
| Authors of publication | Rauf, M. Khawar; Ebihara, Masahiro; Badshah, Amin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | o16 |
| a | 7.705 ± 0.003 Å |
| b | 8.348 ± 0.003 Å |
| c | 12.465 ± 0.005 Å |
| α | 84.92 ± 0.01° |
| β | 72.913 ± 0.009° |
| γ | 86.272 ± 0.011° |
| Cell volume | 762.7 ± 0.5 Å3 |
| Cell temperature | 123.15 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0341 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0731 |
| Weighted residual factors for all reflections included in the refinement | 0.0747 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181293 (current) | 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 2/23/71. |
2237159.cif 2237159.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. |
2237159.cif 2237159.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237159.cif 2237159.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. | 2237159.cif 2237159.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237159.cif 2237159.hkl |
| 73380 | 2013-02-20 | cif/ Adding structures of 2237159 via cif-deposit CGI script. |
2237159.cif |
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Users of the data should acknowledge the original authors of the
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