Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240454
Preview
| Coordinates | 2240454.cif |
|---|---|
| Structure factors | 2240454.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 4-Phenyl-1-{2-[(2,4,6-trimethylphenyl)selanyl]phenyl}-1<i>H</i>-1,2,3-triazole |
|---|---|
| Formula | C23 H21 N3 Se |
| Calculated formula | C23 H21 N3 Se |
| SMILES | [Se](c1c(cc(cc1C)C)C)c1ccccc1n1nnc(c1)c1ccccc1 |
| Title of publication | Crystal structure of 4-phenyl-1-{2-[(2,4,6-trimethylphenyl)selanyl]phenyl}-1<i>H</i>-1,2,3-triazole |
| Authors of publication | Camargo, Leandro R. S.; Zukerman-Schpector, Julio; Deobald, Anna M.; Braga, Antonio L.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| Pages of publication | o204 - o205 |
| a | 21.3924 ± 0.0004 Å |
| b | 6.9332 ± 0.0001 Å |
| c | 12.9204 ± 0.0002 Å |
| α | 90° |
| β | 92.231 ± 0.002° |
| γ | 90° |
| Cell volume | 1914.87 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.037 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for significantly intense reflections | 0.0599 |
| Weighted residual factors for all reflections included in the refinement | 0.0633 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240454.cif 2240454.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240454.cif 2240454.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240454.cif 2240454.hkl |
| 132450 | 2015-02-26 | cif/ hkl/ Adding structures of 2240454 via cif-deposit CGI script. |
2240454.cif 2240454.hkl |
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.