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Information card for entry 2227769
Preview
| Coordinates | 2227769.cif |
|---|---|
| Structure factors | 2227769.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-{2-[5-(4-Chlorophenyl)-1-(4-fluorophenyl)-1<i>H</i>-pyrazol-3-yl]thiazol- 4-yl}benzonitrile |
|---|---|
| Formula | C25 H14 Cl F N4 S |
| Calculated formula | C25 H14 Cl F N4 S |
| SMILES | N#Cc1ccc(cc1)c1csc(n1)c1cc(n(n1)c1ccc(cc1)F)c1ccc(cc1)Cl |
| Title of publication | 4-{2-[5-(4-Chlorophenyl)-1-(4-fluorophenyl)-1<i>H</i>-pyrazol-3-yl]thiazol-4-yl}benzonitrile |
| Authors of publication | Shahani, Tara; Fun, Hoong-Kun; Ragavan, R. Venkat; Vijayakumar, V.; Sarveswari, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | o2286 - o2287 |
| a | 10.1412 ± 0.0009 Å |
| b | 15.0496 ± 0.0014 Å |
| c | 15.889 ± 0.0014 Å |
| α | 105.518 ± 0.002° |
| β | 107.869 ± 0.002° |
| γ | 99.253 ± 0.002° |
| Cell volume | 2144.5 ± 0.3 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0628 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.0958 |
| Weighted residual factors for all reflections included in the refinement | 0.107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181198 (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 2/22/77. |
2227769.cif 2227769.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. |
2227769.cif 2227769.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227769.cif 2227769.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. | 2227769.cif 2227769.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227769.cif 2227769.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227769.cif 2227769.hkl |
| 4806 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227769 via cif-deposit CGI script. |
2227769.cif |
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Users of the data should acknowledge the original authors of the
structural data.