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Information card for entry 2019003
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| Coordinates | 2019003.cif |
|---|---|
| Structure factors | 2019003.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-2-(1,3-Benzothiazol-2-yl)-3-(4-fluorophenyl)acrylonitrile |
|---|---|
| Formula | C16 H9 F N2 S |
| Calculated formula | C16 H9 F N2 S |
| SMILES | N#CC(=C\c1ccc(cc1)F)/c1nc2c(s1)cccc2 |
| Title of publication | (<i>E</i>)-2-(1,3-Benzothiazol-2-yl)-3-(4-fluorophenyl)acrylonitrile: a chain of π-stacked hydrogen-bonded rings |
| Authors of publication | Trilleras, Jorge; Velásquez, Kelly; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | 671 - 673 |
| a | 8.2432 ± 0.0012 Å |
| b | 13.327 ± 0.003 Å |
| c | 11.6819 ± 0.0019 Å |
| α | 90° |
| β | 99.743 ± 0.011° |
| γ | 90° |
| Cell volume | 1264.8 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0901 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1092 |
| Weighted residual factors for all reflections included in the refinement | 0.1304 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180859 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/90. |
2019003.cif 2019003.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019003.cif 2019003.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2019003.cif 2019003.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2019003.cif 2019003.hkl |
| 86735 | 2013-07-11 | cif/ Adding structures of 2019003 via cif-deposit CGI script. |
2019003.cif |
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Users of the data should acknowledge the original authors of the
structural data.