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Information card for entry 7153630
Preview
| Coordinates | 7153630.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H6 Cl I2 N3 |
|---|---|
| Calculated formula | C12 H6 Cl I2 N3 |
| SMILES | c1(cccc2c1nnn2c1ccc(c(c1)I)Cl)I |
| Title of publication | Deproto-metallation using a mixed lithium-zinc base and computed CH acidity of 1-aryl 1H-benzotriazoles and 1-aryl 1H-indazoles. |
| Authors of publication | Nagaradja, Elisabeth; Chevallier, Floris; Roisnel, Thierry; Dorcet, Vincent; Halauko, Yury S.; Ivashkevich, Oleg A.; Matulis, Vadim E.; Mongin, Florence |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2014 |
| Journal volume | 12 |
| Journal issue | 9 |
| Pages of publication | 1475 - 1487 |
| a | 4.0838 ± 0.0004 Å |
| b | 14.2493 ± 0.0013 Å |
| c | 23.294 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1355.5 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P b c 21 |
| Hall space group symbol | P 2c -2b |
| Residual factor for all reflections | 0.0529 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.0796 |
| Weighted residual factors for all reflections included in the refinement | 0.0844 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| 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. |
7153630.cif |
| 180322 | 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 7/15/36. |
7153630.cif |
| 105748 | 2014-03-12 | cif/ Adding structures of 7153623, 7153624, 7153625, 7153626, 7153627, 7153628, 7153629, 7153630, 7153631, 7153632, 7153633, 7153634, 7153635 via cif-deposit CGI script. |
7153630.cif |
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Users of the data should acknowledge the original authors of the
structural data.