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Information card for entry 2239845
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| Coordinates | 2239845.cif |
|---|---|
| Structure factors | 2239845.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(4-Fluorophenyl)-1<i>H</i>-pyrazole‒5-(4-fluorophenyl)-1<i>H</i>-pyrazole (1/1) |
|---|---|
| Formula | C9 H7 F N2 |
| Calculated formula | C9 H7 F N2 |
| SMILES | Fc1ccc(c2n[nH]cc2)cc1.Fc1ccc(c2[nH]ncc2)cc1 |
| Title of publication | Two tautomers in the same crystal: 3-(4-fluorophenyl)-1<i>H</i>-pyrazole and 5-(4-fluorophenyl)-1<i>H</i>-pyrazole |
| Authors of publication | Yamuna, Thammarse S.; Kaur, Manpreet; Jasinski, Jerry P.; Anderson, Brian J.; Yathirajan, H. S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o949 - o950 |
| a | 10.3961 ± 0.0005 Å |
| b | 10.8565 ± 0.0006 Å |
| c | 16.1431 ± 0.0007 Å |
| α | 84.704 ± 0.004° |
| β | 76.223 ± 0.004° |
| γ | 68.249 ± 0.005° |
| Cell volume | 1643.57 ± 0.15 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0551 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1128 |
| Weighted residual factors for all reflections included in the refinement | 0.122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181898 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239845.cif 2239845.hkl |
| 181317 | 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 2/23/98. |
2239845.cif 2239845.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. |
2239845.cif 2239845.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2239845.cif 2239845.hkl |
| 121827 | 2014-08-10 | cif/ hkl/ Adding structures of 2239845 via cif-deposit CGI script. |
2239845.cif 2239845.hkl |
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Users of the data should acknowledge the original authors of the
structural data.