Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7151804
Preview
| Coordinates | 7151804.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H10 Cl2 N4 S |
|---|---|
| Calculated formula | C14 H10 Cl2 N4 S |
| SMILES | s1c(Nc2cccc(Cl)c2)nnc1Nc1cc(Cl)ccc1 |
| Title of publication | Tandem regioselective synthesis of tetrazoles and related heterocycles using iodine. |
| Authors of publication | Yella, Ramesh; Khatun, Nilufa; Rout, Saroj Kumar; Patel, Bhisma K. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 9 |
| Pages of publication | 3235 - 3245 |
| a | 29.6523 ± 0.001 Å |
| b | 17.5907 ± 0.001 Å |
| c | 17.344 ± 0.0007 Å |
| α | 90° |
| β | 108.649 ± 0.003° |
| γ | 90° |
| Cell volume | 8571.7 ± 0.7 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 | 0.1132 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.1011 |
| Weighted residual factors for all reflections included in the refinement | 0.1412 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.947 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180304 (current) | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/18. |
7151804.cif |
| 132623 | 2015-03-03 | cif/ (antanas@koala.ibt.lt) Fixing various typos in '_symmetry_space_group_name_Hall' tag for 20 CIFs in range 7. |
7151804.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151804.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151804.cif |
| 21272 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7151804, 7151805, 7151806, 7151807, 7151808 via cif-deposit CGI script. |
7151804.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.