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Information card for entry 2228452
Preview
| Coordinates | 2228452.cif |
|---|---|
| Structure factors | 2228452.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-(Adamantan-1-yl)-3-(3-fluorophenyl)-1,2,4- triazolo[3,4-<i>b</i>][1,3,4]thiadiazole |
|---|---|
| Formula | C19 H19 F N4 S |
| Calculated formula | C19 H19 F N4 S |
| Title of publication | 6-(Adamantan-1-yl)-3-(3-fluorophenyl)-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole |
| Authors of publication | Khan, Mahmood-ul-Hassan; Hameed, Shahid; Akhtar, Tashfeen; Stoeckli-Evans, Helen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3215 - o3216 |
| a | 11.6385 ± 0.0016 Å |
| b | 6.6555 ± 0.0005 Å |
| c | 11.6634 ± 0.0016 Å |
| α | 90° |
| β | 117.379 ± 0.014° |
| γ | 90° |
| Cell volume | 802.2 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0481 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.0693 |
| Weighted residual factors for all reflections included in the refinement | 0.0736 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.952 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181205 (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 2/22/84. |
2228452.cif 2228452.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. |
2228452.cif 2228452.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228452.cif 2228452.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. | 2228452.cif 2228452.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228452.cif 2228452.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228452.cif 2228452.hkl |
| 5789 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228452, 2228453, 2228454, 2228455, 2228456, 2228457, 2228458, 2228459, 2228460, 2228461 via cif-deposit CGI script. |
2228452.cif |
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Users of the data should acknowledge the original authors of the
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