Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2229655
Preview
| Coordinates | 2229655.cif |
|---|---|
| Structure factors | 2229655.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-(1-Adamantyl)-3-(2-chlorophenyl)-1,2,4-triazolo[3,4-<i>b</i>][1,3,4] thiadiazole |
|---|---|
| Formula | C19 H19 Cl N4 S |
| Calculated formula | C19 H19 Cl N4 S |
| SMILES | Clc1ccccc1c1nnc2n1nc(s2)C12CC3CC(C2)CC(C1)C3 |
| Title of publication | 6-(1-Adamantyl)-3-(2-chlorophenyl)-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole |
| Authors of publication | Tahir, M. Nawaz; Khan, Mahmood-ul-Hassan; Hammed, Shahid; Bokhari, Tanveer Hussain; Hina, Saira |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o1022 |
| a | 24.521 ± 0.0012 Å |
| b | 9.1356 ± 0.0005 Å |
| c | 19.1943 ± 0.0016 Å |
| α | 90° |
| β | 124.282 ± 0.001° |
| γ | 90° |
| Cell volume | 3552.8 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.058 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1137 |
| Weighted residual factors for all reflections included in the refinement | 0.1246 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181217 (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 2/22/96. |
2229655.cif 2229655.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. |
2229655.cif 2229655.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229655.cif 2229655.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. | 2229655.cif 2229655.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229655.cif 2229655.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229655.cif 2229655.hkl |
| 19118 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229655 via cif-deposit CGI script. |
2229655.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.