Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2237066
Preview
| Coordinates | 2237066.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1-Chloro-1<i>H</i>-1,2,3-benzotriazole |
|---|---|
| Formula | C6 H4 Cl N3 |
| Calculated formula | C6 H4 Cl N3 |
| SMILES | Cln1nnc2c1cccc2 |
| Title of publication | 1-Chloro-1<i>H</i>-1,2,3-benzotriazole |
| Authors of publication | Yuan, Ming-Yong; Zhao, Xia; Zheng, Ling-Li |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3432 |
| a | 22.8022 ± 0.0011 Å |
| b | 14.2637 ± 0.0008 Å |
| c | 8.2259 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2675.4 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0335 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.0583 |
| Weighted residual factors for all reflections included in the refinement | 0.0602 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2237066.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237066.cif |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237066.cif |
| 71345 | 2013-01-18 | cif/ Adding structures of 2237066 via cif-deposit CGI script. |
2237066.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.