Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8102190
Preview
| Coordinates | 8102190.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Chemical name | 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodo-5-amino-1H-pyrazole-3- carbonitrile |
|---|---|
| Formula | C11 H4 Cl2 F3 I N4 |
| Calculated formula | C11 H4 Cl2 F3 I N4 |
| SMILES | Ic1c(n(nc1C#N)c1c(Cl)cc(C(F)(F)F)cc1Cl)N |
| Title of publication | Crystal structure of 1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4- iodo-5-amino-1H-pyrazole-3-carbonitrile, C~11~H~4~Cl~2~F~3~IN~4~ |
| Authors of publication | Li, Shu-Yan; Zhong, Ping; Hu, Mao-Lin |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2007 |
| Journal volume | 222 |
| Journal issue | 4 |
| Pages of publication | 423 - 424 |
| a | 11.0623 ± 0.0018 Å |
| b | 10.8776 ± 0.0017 Å |
| c | 12.666 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1524.1 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0555 |
| Residual factor for significantly intense reflections | 0.0537 |
| Weighted residual factors for significantly intense reflections | 0.1148 |
| Weighted residual factors for all reflections included in the refinement | 0.1156 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.257 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102190.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102190.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102190.cif |
| 108390 | 2014-03-31 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102190.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102190.cif |
| 12929 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102190 via cif-deposit CGI script. |
8102190.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.