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Information card for entry 2227795
Preview
| Coordinates | 2227795.cif |
|---|---|
| Structure factors | 2227795.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3-Ethyl-6-[3-(4-fluorophenyl)-1<i>H</i>-pyrazol-4-yl]-1,2,4- triazolo[3,4-<i>b</i>][1,3,4]thiadiazole |
|---|---|
| Formula | C14 H11 F N6 S |
| Calculated formula | C14 H11 F N6 S |
| SMILES | s1c(nn2c1nnc2CC)c1c(n[nH]c1)c1ccc(F)cc1 |
| Title of publication | 3-Ethyl-6-[3-(4-fluorophenyl)-1<i>H</i>-pyrazol-4-yl]-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole |
| Authors of publication | Fun, Hoong-Kun; Quah, Ching Kheng; Malladi, Shridhar; Isloor, Arun M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | o2799 - o2800 |
| a | 35.053 ± 0.002 Å |
| b | 3.8463 ± 0.0002 Å |
| c | 9.9482 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1341.26 ± 0.13 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0564 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.1223 |
| Weighted residual factors for all reflections included in the refinement | 0.1229 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.208 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2227795.cif 2227795.hkl |
| 181198 | 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. |
2227795.cif 2227795.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. |
2227795.cif 2227795.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227795.cif 2227795.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. | 2227795.cif 2227795.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227795.cif 2227795.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227795.cif 2227795.hkl |
| 4832 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227795 via cif-deposit CGI script. |
2227795.cif |
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Users of the data should acknowledge the original authors of the
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