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Information card for entry 7152395
Preview
| Coordinates | 7152395.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H5 Cl I N3 |
|---|---|
| Calculated formula | C8 H5 Cl I N3 |
| SMILES | Ic1cnn(n1)c1cccc(c1)Cl |
| Title of publication | Deproto-metallation and computed CH acidity of 2-aryl-1,2,3-triazoles. |
| Authors of publication | Chevallier, Floris; Blin, Thomas; Nagaradja, Elisabeth; Lassagne, Frédéric; Roisnel, Thierry; Halauko, Yury S.; Matulis, Vadim E.; Ivashkevich, Oleg A.; Mongin, Florence |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2012 |
| Journal volume | 10 |
| Journal issue | 25 |
| Pages of publication | 4878 - 4885 |
| a | 4.2056 ± 0.0005 Å |
| b | 13.2551 ± 0.0018 Å |
| c | 17.169 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 957.1 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P c 21 n |
| Hall space group symbol | P -2n -2ac |
| Residual factor for all reflections | 0.0196 |
| Residual factor for significantly intense reflections | 0.0183 |
| Weighted residual factors for significantly intense reflections | 0.0418 |
| Weighted residual factors for all reflections included in the refinement | 0.0424 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7152395.cif |
| 180309 | 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 7/15/23. |
7152395.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152395.cif |
| 60495 | 2012-06-14 | cif/ Adding structures of 7152392, 7152393, 7152394, 7152395, 7152396, 7152397, 7152398, 7152399 via cif-deposit CGI script. |
7152395.cif |
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Users of the data should acknowledge the original authors of the
structural data.